ICCS Noordwijkerhout 2022

The 12th International Conference on Chemical Structures (ICCS) will take place June 12-16, 2022, at the beautiful Conference Center in Noordwijkerhout, The Netherlands.

The scientific program will include presentations and posters on cheminformatics, dealing with biological complexity, analysis of large chemical datasets, and structure-based drug design and virtual screening.

The conference is jointly supported by:

  • Division of Chemical Information of the American Chemical Society (ACS)
  • Chemical Structure Association Trust (CSA Trust)
  • Division of Chemical Information and Computer Science of the Chemical Society of Japan (CSJ)
  • Chemistry-Information-Computer Division of the German Chemical Society (GDCh)
  • Royal Netherlands Chemical Society (KNCV)
  • Chemical Information and Computer Applications Group of the Royal Society of Chemistry (RSC)
  • Swiss Chemical Society (SCS)

In Memoriam: Dr. William Geoffrey Town

Dr. William Geoffrey Town, March 31, 1943 to June 24, 2019

Our dear friend Bill Town passed away suddenly, of a cardiac arrest, on June 24, 2019, at the age of 76. Bill was the son of William Henry Town and Amy Town (née Morton). He grew up in Dagenham, Essex, U.K. He obtained a B.Sc. in chemistry from the University of Birmingham in 1964, and a Ph.D. from the University of Lancaster in 1967. His specialism was crystallography. Later, when he founded his own company, he achieved accreditation from the Chartered Association of Certified Accountants.

In 1967, Bill moved to Sheffield University, where he conducted research on chemical structure searching systems, as part of the pre-eminent research group led by Michael Lynch. In 1968, he moved to the University of Cambridge, where he worked under Olga Kennard in the Cambridge Crystallographic Data Centre, another world-leading group. He was an author on one of the first publications about the Cambridge Structural Database (Kennard, O.; Watson, D. G.; Town, W. G. Cambridge Crystallographic Data Centre. I. Bibliographic file. J. Chem. Doc. 1972, 12 (1), 14-19). CINF members will be interested to hear that Bill was attached to the school of librarianship.

In 1971, Bill moved to Ispra, in Italy, to work for the European Community Joint Research Centre. The family settled on the shores of Lake Maggiore, with views across the lake and the Alps in the distance (Bill loved sunshine), but they also had an apartment across the border in Switzerland. Bill became fluent in Italian: I loved to hear him speak this most musical of languages, but he also spoke French well, he spoke more German than I do, and later in life he also took up Spanish. Bill also got interested in skiing during his years in Italy.

At the Joint Research Centre, Bill led a team building the Environmental Chemical Data and Information Network (ECDIN). The team was also involved in the preparation of the European Inventory of Existing Commercial Chemical Substances (EINECS), which was to be published in seven languages. Bill was always an environmental crusader, but even more so in his seventies when he unfortunately developed chronic obstructive pulmonary disease. He was passionate about trying to reduce air pollution in London.

In 1983, the family returned to the United Kingdom, where Bill and his colleague David Proctor set up Hampden Data Services Ltd. (HDS). The HDS years were the height of Bill’s career. It was at HDS that STN Express was developed, and I had the pleasure of leading one of the key industrial teams (at ICI Pharmaceuticals) driving its development. The HDS chemical structure system, PSIDOM, was one of the first chemical structure editors, and an early way of building personal chemical structure databases and using structure entry as a front end to online searching systems.

In 1991, Bill relinquished his interest in Hampden Data Services (which still survives as a part of Chemical Abstracts Service), and founded William Town Associates, which he ran briefly, before joining Derwent Information (later Thomson Corporation) from 1992 to 1997, as Business Development Manager, Scientific Information. In 1997, he became Managing Director at ChemWeb, (later owned by Elsevier), and some readers may remember the Boston tea party reception that ChemWeb sponsored at a Boston ACS meeting. In 2002, Bill set up Kilmorie Consulting. This would later become Kilmorie Clarke, after he met Maggie Clarke and they decided to combine their businesses.

Bill was also a visiting professor in the Department of Information Studies at the University of Sheffield until 2006, and he was Chair of the Board of Governors at the Cambridge Crystallographic Data Centre, where his career had started. He was a member of the American Chemical Society for over 30 years, and he regularly attended ACS national meetings. He was a member of the CINF Publications Committee from 1993-1996, and chaired the Awards Committee from 2002-2005, and the Nominating Committee in 2001. He served the division as Chair-Elect in 1999, Chair in 2000, and Past-Chair in 2001, and was an alternate councilor from 2006-2008. He was the recipient of the 2008 CINF Meritorious Service Award.

Svetla Baykoucheva reports that Bill played an important role in the transition of the Chemical Information Bulletin (CIB) from print to digital. In 2009, he became chair of the CINF Publications Committee, and Svetla was editor of CIB. They organized the digitization of all print issues of the Bulletin, from its inception in 1949 to summer 2010. Bill secured a grant from ACS to pay for the scanning and the maintenance of the archive. He negotiated the price and conditions for access to the archive with the University of North Texas.

In the mid-1980s, Bill was secretary to what is now the RSC Chemical Information and Computer Applications Group. He and Ian Tarr did all the organizational work involved in setting up the Chemical Structure Association Trust (CSA Trust), and Bill was a signatory to the Declaration of Trust on December 5, 1988. Bill was the first chairman (sic) of the trust.

Many people have spoken about the time and effort Bill put in helping to mentor them, providing them with his quiet influence, which helped them grow with the confidence to progress at the start of their careers. He was a great friend to many in this respect, and was always ready to help, and listen, particularly over a good meal and some fine wine and coffee. He was always full of new ideas and was constantly thinking of new things to do and pushing things in new directions.

In an interview that he gave to the CINF Chemical Information Bulletin (https://acscinf.org/content/career-chemistry-and-chemical-information) in 2009, Bill talked about his passion for exotic travels. He was always keen on travel, and, at the age of only 15, he cycled all the way from London to Cornwall. While at Cambridge he attended a conference in Moscow and drove there with a friend in a hastily purchased and unreliable minivan, at a time when the cold war was in full swing and traveling behind the iron curtain was ill-advised. In 1999, he became an eclipse chaser after witnessing his first total solar eclipse in France. His love of the moment steered him to visit new and interesting places, including Botswana, Spain, Libya, Siberia, and Easter Island, to view more total eclipses. On a trip to Zimbabwe and Zambia, his canoe overturned and pitched him into the Zambezi on the first day, very shortly after he had sighted crocodiles. In 2007, he also toured Thailand and Cambodia, this time not chasing eclipses.

In later life, Bill became a political activist. He became a founding member of the Social Democratic Party (SDP) in 1981. Coincidentally, the announcement of the formation of the SDP was at St. Ermine’s Hotel in London, where large numbers of us were gathered for a major conference on chemical nomenclature. Bill followed the evolution of the SDP into the Liberal Democrats, as they are today. He was a passionate European and was committed to the European Union. He became a pivotal part of the Lewisham Liberal Democrats, and gave a lot of his time to serving on committees and helping to deliver leaflets, man stalls or help with IT issues. In 2013, he even stood as a Liberal Democrat candidate for one ward. He was a keen marcher and took part in the many rallies and marches against Brexit. One of Bill’s happiest moments was the recent Lib Dem victories in the European elections, in areas which had never previously voted Lib Dem.

I knew Bill for more than forty years. We missed our first opportunity to meet in Sheffield in 1968, when he would have tutored me on a course on computer handling of chemical structural information. For some reason I did not attend; maybe the course was over-subscribed. So, we first met, briefly, at a Chemical Notation Association conference in Kent in 1979. Our friendship blossomed after we both walked at the same time into the lobby of a hotel in Columbus, Ohio, in April 1982. Bill had come from Italy to visit Chemical Abstracts Service (CAS) on EINECS business, and, coincidentally, I was being given a tour of CAS on the same day. Our CAS hosts arranged for us to have lunch together.

Bill spoke about EINECS at the Fall 1982 ACS National Meeting in Kansas City, and I persuaded him to organize a symposium on EINECS at the fall meeting the next year, in Washington, DC. It was there that Bill showed me pictures of the house he was buying in Oxfordshire, England, and told me about the founding of HDS. That company played a big part of both our lives for the next eight years. During this period, Bill and I were also co-organizers of the first international chemical structures meeting, held in Noordwijkerhout in 1987. I reviewed Derwent CD ROMs when Bill worked for Derwent, and, from 1997 until 2002, I had a contract writing for ChemWeb.com. Space and time will not allow me to list all the projects we worked on together.

Bill was a very big part of my life for over 30 years. He was a source of business inspiration, a confidante who could be trusted with my secrets, an advisor when big decisions had to be made, and a shoulder to cry on when things were not going well. He was one of the cleverest people I knew. He was always able to stay calm, and do exactly the right thing in times of crisis. I loved to hear his voice.

As his son Matthew said, Bill was a gentleman, a scholar, modest, kind, sensitive, level-headed, quietly knowledgeable, always willing to help, a good man. Dear Bill, may you rest in peace. We offer our sincere sympathies to Maggie, Bill’s wife; to Anne, his first wife, and their children Helen, Matthew, and Amy; to his sister Pat Bollens; and to his grandchildren, Joe, Ella, Emi, Tom and Casper.

Wendy Warr
October 30, 2019

Trustee news: InChI for Nano article by Dave Winkler

Lynch, I. et al. Can an InChI for Nano Address the Need for a Simplified Representation of Complex Nanomaterials across Experimental and Nanoinformatics Studies? Nanomaterials 202010(12), 2493;  DOI: 10.3390/nano10122493 (Open Access) (This article belongs to the Special Issue From Nanoinformatics to Nanomaterials Risk Assessment and Governance)

Abstract: Chemoinformatics has developed efficient ways of representing chemical structures for small molecules as simple text strings, simplified molecular-input line-entry system (SMILES) and the IUPAC International Chemical Identifier (InChI), which are machine-readable. In particular, InChIs have been extended to encode formalized representations of mixtures and reactions, and work is ongoing to represent polymers and other macromolecules in this way. The next frontier is encoding the multi-component structures of nanomaterials (NMs) in a machine-readable format to enable linking of datasets for nanoinformatics and regulatory applications. A workshop organized by the H2020 research infrastructure NanoCommons and the nanoinformatics project NanoSolveIT analyzed issues involved in developing an InChI for NMs (NInChI). The layers needed to capture NM structures include but are not limited to: core composition (possibly multi-layered); surface topography; surface coatings or functionalization; doping with other chemicals; and representation of impurities. NM distributions (size, shape, composition, surface properties, etc.), types of chemical linkages connecting surface functionalization and coating molecules to the core, and various crystallographic forms exhibited by NMs also need to be considered. Six case studies were conducted to elucidate requirements for unambiguous description of NMs. The suggested NInChI layers are intended to stimulate further analysis that will lead to the first version of a “nano” extension to the InChI standard.

Applications Invited for CSA Trust Grants for 2021

The Chemical Structure Association (CSA) Trust is an internationally recognized organization established to promote the critical importance of chemical information to advances in chemical research. In support of its charter, the Trust has created a unique grant program and is now inviting the submission of grant applications for 2021. Deadline is April 16, 2021.

Purpose of the Grants: The grant program has been created to provide funding for the career development of young researchers who have demonstrated excellence in their education, research, or development activities that are related to the systems and methods used to store, process, and retrieve information about chemical structures, reactions, and compounds. One or more grants will be awarded annually up to a total combined maximum of ten thousand U.S. dollars ($10,000). Grantees have the option of receiving payments in U.S. dollars or in British Pounds equivalent to the U.S. dollar amount. Grants are awarded for specific purposes, and within one year each grantee is required to submit a brief written report detailing how the grant funds were allocated. Grantees are also requested to recognize the support of the Trust in any paper or presentation that is given as a result of that support.

Who is eligible? Applicant(s), age 35 or younger, who have demonstrated excellence in their chemical information related research and who are developing careers that have the potential to have a positive impact on the utility of chemical information relevant to chemical structures, reactions, and compounds, are invited to submit applications. Proposals from those who have not received a grant in the past will be given preference. While the primary focus of the grant program is the career development of young researchers, additional bursaries may be made available at the discretion of the Trust. All requests must follow the application procedures noted below and will be weighed against the same criteria.

What activities are eligible? Grants may be awarded to acquire the experience and education necessary to support research activities; e.g. for travel to collaborate with research groups, to attend a conference relevant to one’s area of research (including the presentation of an already-accepted research paper), to gain access to special computational facilities, or to acquire unique research techniques in support of one’s research. Grants will not be given for activities completed prior to the grant award date.

Application requirements: Applications must include the following documentation:

  1. A letter that details the work upon which the grant application is to be evaluated, as well as details on research recently completed by the applicant;
  2. The amount of grant funds being requested and the details regarding the purpose for which the grant will be used (e.g. cost of equipment, travel expenses if the request is for financial support of meeting attendance, etc.). The relevance of the above-stated purpose to the Trust’s objectives and the clarity of this statement are essential in the evaluation of the application);
  3. A brief biographical sketch, including a statement of academic qualifications and a recent photograph;
  4. Two reference letters in support of the application. Additional materials may be supplied at the discretion of the applicant only if relevant to the application and if such materials provide information not already included in items 1-4. A copy of the completed application document must be supplied for distribution to the grants committee and can be submitted via regular mail or e-mail to the committee chair (see contact information below).

Deadline for applications: Application deadline for the 2021 grant is April 16, 2021. Successful applicants will be notified no later than May 24, 2021.

Address for submission of applications: The application documentation can be mailed via post or emailed to: Bonnie Lawlor, CSA Trust Grant Committee Chair, 276 Upper Gulph Road, Radnor, PA 19087, USA. If you wish to enter your application by e-mail, please contact Bonnie Lawlor at chescot@aol.com prior to submission so that she can contact you if the e-mail does not arrive.

Chemical Structure Association Trust: Recent Grant Awardees

2020

Daniel Csókás, a member of Professor Imre Pápai’s research team at the Research Centre for Natural Sciences, Budapest, Hungary, was awarded $,4000 to travel to the University of Bristol (UK) to expand the scope of his experience in computational chemistry and to acquire new skills and research techniques in the area of data-led catalyst design. The project will involve the creation of a ligand knowledge base for tridentate ligands using calculated descriptors. The database will then be processed to retrieve structural and reactivity information about tridentate ligands and their transition metal complexes. The award is pending the lifting of travel restrictions, due to the pandemic.

Andrew Tarzia, a research associate at the Imperial College London, was awarded $3,500 to visit Asst. Prof. Cory Simon at Oregon State University for three weeks in 2021 to initiate a collaboration in the use of machine learning algorithms to predict host-guest finding affinities based upon molecular shapes. The award is pending the lifting of travel restrictions, due to the pandemic.

Nicola Knight, an Enterprise Research Fellow in the Physical Sciences Data-Science Service (PSDS) at the University of Southampton (UK), works with the newly-established national research facility to provide access to chemistry and physical sciences data at a national scale and to increase not only the breadth of the data, but also the ways in which the data can be used by the scientific community. She was awarded $2,500 to fund efforts related to a knowledge-sharing retreat that will involve four early-career researchers (ECRs) from a cross section of research domains to participate in a 3-day workshop on the depiction of chemical information using the FAIR principles.

2019

Vinicius Alves, University of North Carolina Eshelman School of Pharmacy, Chapel Hill (U.S.A.), was awarded $2,572 to present his research paper entitled “Multi-Descriptor Read Across (MuDRA) as a novel computational approach for Chemical Toxicity Prediction” at the 10th International Symposium on Computational Methods in Toxicology and Pharmacology Integrating Internet Resources that was held in Ionnina, Greece, from June 23-27, 2019.

Guilian Luchini, Colorado State University, Fort Collins, CO (U.S.A.), was awarded $1,399.00 to attend the American Chemical Society meeting that was held from August 24-29 in San Diego, CA, where he presented his research in applying often-overlooked corrections to DFT frequency calculations in an automated fashion.

Roi Rutenberg, Chemistry Department, Stanford University, Stanford, CA (U.S.A.), was awarded $2,072 for travel to visit the University of Illinois, Chicago in order to model molecular dynamic (MD) simulations at the Kral group as part of his research related to retrieving information about pEtN cellulose’s chemical structure as an individual compound and as a partner in future chemical reactions.

Monika Szabo, Monash Institute of Pharmaceutical Sciences, Monash University, Victoria, Australia, was awarded $2,000.00 for travel to attend two conferences at which she presented her research on drugs for myelofibrosis. The conferences were EFMC-ASMC’19 International Symposium on Advances in Synthetic and Medicinal Chemistry, held in Athens, Greece, from September 1-5, 2019, and the 20th SCI/RSC Medicinal Chemistry Symposium, held in Cambridge, U.K., from September 8-11, 2019.

2018

Stephen Capuzzi, Division of Chemical Biology and Medicinal Chemistry at the University of North Carolina Eshelman School of Pharmacy, Chapel Hill (U.S.A.), was awarded a grant to attend the 31th ICAR in Porto, Portugal from 06/11/2018 to 06/15/2018, where he presented his research entitled “Computer Aided Discovery and Characterization of Novel Ebola Virus Inhibitors.”

Christopher Cooper, Cavendish Laboratory, University of Cambridge, U.K., was awarded a grant to present his current research on systematic, high-throughput screening of organic dyes for co-sensitized dye-sensitized solar cells. He presented his work at the Solar Energy Conversion Gordon Research Conference and Seminar held June 16-22, 2018 in Hong Kong.

Mark Driver, Chemistry Department, University of Cambridge, U.K., was awarded a grant to offset costs to attend the 7th EUCheMS conference, where he will present a poster on his research that focuses on the development and applications of a theoretical approach to model hydrogen bonding.

Genqing Wang, La Trobe Institute for Molecular Sciences, La Trobe University, Australia, was awarded a grant to present his work at the Fragment-Based Lead Discovery Conference (FBLD2018) in San Diego, U.S.A. in October 2018. The current focus of his work is the development of novel anti-virulence drugs, which potentially overcome the problems of antibiotic resistance of Gram-negative bacteria.

Roshan Singh, University of Oxford, U.K., was awarded a grant to conduct research within Dr. Marcus Lundberg’s Group at Uppsala University, Sweden, as part of a collaboration that he has set up between them and Professor Edward Solomon’s group at Stanford University, California. He conducts research within Professor John McGrady’s group at the University of Oxford. The collaboration will look to consolidate the experiments studies on heme Fe (IV)=O complexes currently being studied by Solomon’s group with future multi-reference calculations to be conducted within Lundberg’s group.

2017

Jesus Calvo-Castro, University of Hertfordshire, U.K., was awarded a grant to fund travel to present his work at the Fifth International Conference on Novel Psychoactive Substances, held in Vienna, Austria, from August 23-23, 2017. He works on the development of novel methodologies for the in-the-field detection of novel psychoactive substances (NPS), where chemical structure and information play a crucial role.

Jessica Holien, St. Vincent’s Institute of Medical Research, Fitzroy, Victoria, Australia, was awarded a grant to cover travel to present her work at the 2017 Computer-Aided Drug Design (CADD) Gordon Research Conference, scheduled to take place July 16-21, 2017 in Mount Snow, VT, U.S.A. She is a postdoctoral researcher at St. Vincent’s and is responsible for a range of computational molecular modelling including; compound database development, virtual screening, docking, homology modelling, dynamic simulations, and drug design.

2016

Thomas Coudrat, Monash University, Australia, was awarded a grant to cover travel to present his work at three meetings in the United States: the Open Eye Scientific CUP XVI, The American Chemical Society Spring Meeting, and the Molsoft ICM User Group Meeting. His work is in ligand directed modeling.

Clarisse Pean, Chimie Paris Tech, France, was awarded a grant to cover travel to give an invited presentation at the 2016 Pacific Rim Meeting on Electrochemical and Solid State Science.

Qian Peng, University of Oxford, U.K., was awarded a grant to attend the 23rd IUPAC Conference on Physical Organic Chemistry. His research is in the development of new ligands for asymmetric catalysis.

Petteri Vainikka, University of Turku, Finland, was awarded a grant to spend the summer developing and testing new methods for modelling organic solvents in organic solutions with Dr. David Palmer and his group at the University of Strathclyde, Glasgow, Scotland.

Qi Zhang, Fudan University, China, was awarded a grant to attend a Gordon Conference on enzymes, coenzymes and metabolic pathways. His research is in enzymatic reactions.

2015

Dr. Marta Encisco, Molecular Modeling Group, Department of Chemistry, La Trobe Institute for Molecular Science, La Trobe University, Australia, was awarded a grant to cover travel costs to visit collaborators at universities in Spain and Germany and to present her work at the European Biophysical Societies Association Conference in Dresden, Germany, in July 2015.

Jack Evans, School of Physical Science, University of Adelaide, Australia, was awarded a grant to spend two weeks collaborating with the research group of Dr. Francois-Xavaier Coudert (CNRS, Chimie Paris Tech).

Dr. Oxelandr Isayer, Division of Chemical Biology and Medicinal Chemistry, UNC Eshelman School of Pharmacy, University of North Carolina at Chapel Hill, U.S.A., was awarded a grant to attend summer classes at the Deep Learning Summer School 2015 (University of Montreal) to expand his knowledge of machine learning to include Deep Learning (DL). His goal is to apply DL to chemical systems to improve predictive models of chemical bioactivity.

Aleix Gimeno Vives, Cheminformatics and Nutrition Research Group, Biochemistry and Biotechnology Dept., Universitat Rovira I Virgili, Spain, was awarded a grant to attend the Cresset European User Group Meeting in June 2015 in order to improve his knowledge of the software that he is using to determine what makes an inhibitor selective for PTP1B.

Deadline Extended for 2020 CSA Trust Grant Applications

Applications Invited for CSA Trust Grants for 2020 – Deadline Extended to April 17, 2020.

The Chemical Structure Association (CSA) Trust is an internationally recognized organization established to promote the critical importance of chemical information to advances in chemical research.  In support of its charter, the Trust has created a unique Grant Program and is now inviting the submission of grant applications for 2020.

Purpose of the Grants:

The Grant Program has been created to provide funding for the career development of young researchers who have demonstrated excellence in their education, research or development activities that are related to the systems and methods used to store, process and retrieve information about chemical structures, reactions and compounds.  One or more Grants will be awarded annually up to a total combined maximum of ten thousand U.S. dollars ($10,000).  Grantees have the option of payments being made in U.S. dollars or in British Pounds equivalent to the U.S. dollar amount. Grants are awarded for specific purposes, and within one year each grantee is required to submit a brief written report detailing how the grant funds were allocated. Grantees are also requested to recognize the support of the Trust in any paper or presentation that is given as a result of that support.

Who is Eligible?

Applicant(s), age 35 or younger, who have demonstrated excellence in their chemical information related research and who are developing careers that have the potential to have a positive impact on the utility of chemical information relevant to chemical structures, reactions and compounds, are invited to submit applications.  Proposals from those who have not received a Grant in the past will be given preference. While the primary focus of the Grant Program is the career development of young researchers, additional bursaries may be made available at the discretion of the Trust.  All requests must follow the application procedures noted below and will be weighed against the same criteria.

Which Activities are Eligible?

Grants may be awarded to acquire the experience and education necessary to support research activities; e.g. for travel to collaborate with research groups, to attend a conference relevant to one’s area of research (including the presentation of an already-accepted research paper), to gain access to special computational facilities, or to acquire unique research techniques in support of one’s research. Grants will not be given for activities completed prior to the grant award date.

Application Requirements

Applications must include the following documentation:

  1. A letter that details the work upon which the Grant application is to be evaluated as well as details on research recently completed by the applicant;
  2. The amount of Grant funds being requested and the details regarding the purpose for which the Grant will be used (e.g. cost of equipment, travel expenses if the request is for financial support of meeting attendance, etc.). The relevance of the above-stated purpose to the Trust’s objectives and the clarity of this statement are essential in the evaluation of the application);
  3. A brief biographical sketch, including a statement of academic qualifications and a recent photograph;
  4. Two reference letters in support of the application.  Additional materials may be supplied at the discretion of the applicant only if relevant to the application and if such materials provide information not already included in items 1-4.   A copy of the completed application document must be supplied for distribution to the Grants Committee and can be submitted via regular mail or e-mail to the Committee Chair (see contact information below).

Deadline for Applications

Application deadline for the 2020 Grant is April 17, 2020. Successful applicants will be notified no later than May 25, 2020.

Address for Submission of Applications

The application documentation can be mailed via post or emailed to:  Bonnie Lawlor, CSA Trust Grant Committee Chair, 276 Upper Gulph Road, Radnor, PA 19087, USA.  If you wish to enter your application by e-mail, please contact Bonnie Lawlor at chescot@aol.com prior to submission so that she can contact you if the e-mail does not arrive.

*******************************

Chemical Structure Association Trust:  Recent Grant Awardees

2019

Guilain Luchini, Colorado State University, Fort Collins, CO, was awarded funds to attend the Chemical Society Meeting that will be held August 24-29 in San Diego, CA to present his research in applying often-overlooked corrections to DFT frequency calculations in an automated fashion.

Roi Rutenberg, Chemistry Department at Stanford University, Stanford, CA, was awarded funds for travel to visit the University of Illinois, Chicago in order to model molecular dynamic (MD) simulations at the Kral group as part of his research related to retrieving information about pEtN cellulose’s chemical structure as an individual compound, as well as a partner in future chemical reactions.

Monika Szabo, Monash Institute of Pharmaceutical Sciences, Monash University, Victoria, Australia, was awarded funds for travel to attend two conferences at which she will present her research on drugs for myelofibrosis. The conferences are: EFMC-ASMC’19 International Symposium on Advances in Synthetic and Medicinal Chemistry – Athens Greece; 1st-5th September 2019, and the 20th SCI/RSC Medicinal Chemistry Symposium-Cambridge UK; 8th-11th September, 2019.

2018

Stephen Capuzzi, Division of Chemical Biology and Medicinal Chemistry at the University of North Carolina Eshelman School of Pharmacy, Chapel Hill (USA), was awarded a Grant to attend the 31th ICAR in Porto, Portugal from 06/11/2018 to 06/15/2018, where he presented his research entitled “ComputerAided Discovery and Characterization of Novel Ebola Virus Inhibitors.”

Christopher Cooper, Cavendish Laboratory, University of Cambridge, UK, was awarded a Grant to present his current research on systematic, high-throughput screening of organic dyes for co-sensitized dye-sensitized solar cells. He presented his work at the Solar Energy Conversion Gordon Research Conference and Seminar held June 16-22, 2018 in Hong Kong.

Mark Driver, Chemistry Department, University of Cambridge, UK,was awarded a Grant to offset costs to attend the 7th EUCheMS conference where he will present a poster on his research that focuses on the development and applications of a theoretical approach to model hydrogen bonding.

Geqing Wang, La Trobe Institute for Molecular Sciences, La Trobe University, Australia, was awarded a Grant to present his work at the Fragment-Based Lead Discovery Conference (FBLD2018) in San Diego, USA in October 2018. The current focus of his work is the development of novel anti-virulence drugs which potentially overcome the problems of antibiotic resistance of Gram-negative bacteria.

Roshan Singh, University of Oxford, UK, was awarded a Grant to conduct research within Dr. Marcus Lundberg’s Group at Uppsala University, Sweden, as part of a collaboration that he has set up between them and Professor Edward Solomon’s Group at Stanford University, California. He conducts research within Professor John McGrady’s group at the University of Oxford. The collaboration will look to consolidate the experiments studies on heme Fe (IV)=O complexes currently being studied by Solomon’s Group with future multi-reference calculations to be conducted within Lundberg’s Group. 

2017

Jesus Calvo-Castro: University of Hertfordshire, England, was awarded a Grant to cover travel to present his work at the Fifth International Conference on Novel Psychoactive Substances to be held in Vienna, Austria from August 23-23, 2017.  He works on the development of novel methodologies for the in-the-field detection of novel psychoactive substances (NPS), where chemical structure and information play a crucial role

Jessica Holien: St. Vincent’s Institute of Medical Research, Fitzroy, Victoria, Australia,was awarded a Grant to cover travel to present her work at the 2017 Computer-Aided Drug Design (CADD) Gordon Research Conference scheduled to take place July 16-21, 2017 in Mount Snow, VT, USA. She is a Postdoctoral researcher at St. Vincent’s and is responsible for a range of computational molecular modelling including; compound database development, virtual screening, docking, homology modelling, dynamic simulations, and drug design.

2016

Thomas Coudrat: Monash University, Australia, was awarded a Grant to cover travel to present his work at three meetings in the United States: the Open Eye Scientific CUP XVI, The American Chemical Society Spring Meeting, and the Molsoft ICM User Group Meeting. His work is in ligand directed modeling.

Clarisse Pean: Chimie Paris Tech, France, was awarded a Grant to cover travel to give an invited presentation at the 2016 Pacific Rim Meeting on Electrochemical and Solid State Science later this year. 

Qian Peng: University of Oxford, England, was awarded a Grant to attend the 23rd IUPAC Conference on Physical Organic Chemistry. His research is in the development of new ligands for asymmetric catalysis.

Petteri Vainikka: University of Turku, Finland, was awarded a Grant to spend the summer developing and testing new methods for modelling organic solvents in organic solutions with Dr. David Palmer and his group at the University of Strathclyde, Glasgow, Scotland.  

Qi Zhang: Fudan University, China, was awarded a Grant to attend a Gordon Conference on Enzymes, coenzymes and metabolic pathways. His research is in enzymatic reactions. 

2015

Dr. Marta Encisco:  Molecular Modeling Group, Department of Chemistry, La Trobe Institute for Molecular Science, La Trobe University, Australia was awarded a Grant to cover travel costs to visit collaborators at universities in Spain and Germany and to present her work at the European Biophysical Societies Association Conference in Dresden, Germany in July 2015.

Jack Evans: School of Physical Science, University of Adelaide, Australia was awarded a grant to spend two weeks collaborating with the research group of Dr. Francois-Xavaier Coudert (CNRS, Chimie Paris Tech).

Dr. Oxelandr Isayer: Division of Chemical Biology and Medicinal Chemistry, UNC Eshelman School of Pharmaacy, University of North Carolina at Chapel Hill, was awarded a Grant to attend summer classes at the Deep Learning Summer School 2015 (University of Montreal) to expand his knowledge of machine learning to include Deep Learning (DL). His goal is to apply DL to chemical systems to improve predictive models of chemical bioactivity.

Aleix Gimeno Vives: Cheminformatics and Nutrition Research Group, Biochemistry and Biotechnology Dept.,Universitat Rovira I Virgili was awarded a Grant to attend the Cresset European User Group Meeting in June 2015 in order to improve his knowledge of the software that he is using to determine what makes an inhibitor selective for PTP1B.

2014

Dr. Adam Madarasz: Institute of Organic Chemistry, Research Centre for Natural Sciences, Hungarian Academy of Sciences. He was awarded a Grant for travel to study at the University of Oxford with Dr. Robert S. Paton, a 2013 CSA Trust Grant winner, in order to increase his experience in the development of computational methodology which is able to accurately model realistic and flexible transition states in chemical and biochemical reactions.

Maria José Ojeda Montes: Department of Biochemistry and Biotechnology, University Rovira i Virgili, Spain. She was awarded a Grant for travel expenses to study for four months at the Freie University of Berlin to enhance her experience and knowledge regarding virtual screening workflows for predicting therapeutic uses of Natural molecules in the field if functional food design.

Dr. David Palmer: Department of Chemistry, University of Strathclyde, Scotland.  He was awarded a Grant to present a paper at the fall 2014 meeting of the American Chemical Society on a new approach to representing molecular structures in computers based upon on ideas from the Integral Equation Theory of Molecular Liquids.

Sona B. Warrier:  Departments of Pharmaceutical Chemistry, Pharmaceutical Biotechnology, and Pharmaceutical Analysis, NMIMS University, Mumbai. She was awarded a Grant to attend the International Conference on Pure and Applied Chemistry to present a poster on her research on inverse virtual screening in drug repositioning.

2013

Dr. Johannes Hachmann: Department of Chemistry and Chemical Biology at Harvard University, Cambridge, MA.   He was awarded the Grant for travel to speak on “Structure-property relationships of molecular precursors to organic electronics at a workshop sponsored by the Centre Européen de Calcul Atomique et Moléculaire (CECAM) that will take place October 22 – 25, 2013 in Lausanne, Switzerland. .

Dr. Robert S. Paton: University of Oxford, UK.  He was awarded the Grant to speak at the Sixth Asian Pacific Conference of Theoretical and Computational Chemistry in Korea on July 11, 2013. Receiving the invitation for this meeting has provided Dr. Paton with an opportunity to further his career as a Principal Investigator.

Dr. Aaron Thornton: Material Science and Engineering at CSIRO in Victoria, Australia. He was awarded the Grant to attend the 2014 International Conference on Molecular and Materials Informatics at Iowa State University with the objective of expanding his knowledge of web semantics, chemical mark-up language, resource description frameworks and other on-line sharing tools.  He will also visit Dr. Maciej Haranczyk, a prior CSA Trust Grant recipient, who is one of the world leaders in virtual screening.

2012

Tu C. Le: CSIRO Division of Materials Science & Engineering, Clayton, VIV, Australia. She was awarded the Grant for travel to attend a Cheminformatics course at Sheffield University and to visit the Membrane Biophysics group of the Department of Chemistry at imperial College London.

2011

B. Brown: Kyoto University, Kyoto, Japan. J.B. was awarded the Grant for travel to work with Professor Ernst Walter-Knappat the Freie University of Berlin and Professor Jean-Phillipe Vert of the Paris MinesTech to continue his work on the development of atomic partial charge kernels

2010

Noel O’Boyle:  University College Cork, Ireland. Noel was awarded the grant to both network and present his work on open source software for pharmacophore discovery and searching at the 2010 German Conference on Cheminformatics. 

2009 

Laura Guasch Pamies: University Rovira & Virgili, Catalonia, Spain.  Laura was awarded the Grant to do three months of research at the University of Innsbruck, Austria.

2008

Maciej Haranczyk:  University of Gdansk, Poland. Maciej was awarded the Grant to travel to Sheffield University, Sheffield, UK, for a 6-week visit for research purposes.

2007

Rajarshi Guha:  Indiana University, Bloomington, IN, USA. Rajarshi was awarded the Grant to attend the Gordon Research Conference on Computer Aided Design in August 2007.

2006

Krisztina Boda: University of Erlangen, Erlangen, Germany.    Krisztina was awarded the Grant to attend the 2006 spring National Meeting of the American Chemical Society in Atlanta, GA, USA.

2005

Dr. Val Gillet and Professor Peter Willett: University of Sheffield, Sheffield, UK.  They were awarded the Grant for student travel costs to the 2005 Chemical Structures Conference held in Noordwijkerhout, the Netherlands.

2004  

Dr. Sandra Saunders: University of Western Australia, Perth, Australia. Sandra was awarded the Grant to purchase equipment needed for her research.

2003

Prashant S. Kharkar: Institute of Chemical Technology, University of Mumbai, Matunga, Mumbai. Prashant was awarded the Grant to attend the conference, Bioactive Discovery in the New Millennium, in, Lorne, Victoria, Australia (February 2003) to present a paper, The Docking Analysis of 5-Deazapteridine Inhibitors of Mycobacterium avium complex (MAC) Dihydrofolate reductase (DHFR).

2001

Georgios Gkoutos: Imperial College of Science, Technology and Medicine, Dep. of Chemistry. London, UK. Georgios was awarded the Grant to attend the conference, Computational Methods in Toxicology and Pharmacology Integrating Internet Resources, (CMTPI-2001) in Bordeaux, France, to present part of his work on internet-based molecular resource discovery tools.

CSA Trust 2021 Mike Lynch Award – Call for Nominations

The Chemical Structure Association Trust is calling for nominations for the 2021 Mike Lynch Award.

The CSA Trust is an internationally-recognised, registered charity which promotes education, research and development in fields related to chemical structures and cheminformatics.

The Mike Lynch Award recognises and encourages outstanding accomplishments in education, research and development activities that are related to the systems and methods used to store, process and retrieve information about chemical structures, reactions and properties. The awardee will receive an honorarium and memento, and will be invited to make a presentation at a suitable chemistry conference.

To make a nomination, please submit (a) an account of the nominee’s accomplishments and the specific relevant work that is to be recognized (maximum one page); and (b) a brief biographical sketch, including a statement of academic qualifications, and contact information. These should be submitted by email to the Secretary of the CSA Trust by  May 31, 2020.

Nominations of previous winners of other awards are welcome, provided that the specific relevant work to be recognized for the Mike Lynch Award is distinct from that for which the other award was presented.

All nominations will be reviewed by the CSA Trustees, and the awardee will be announced at the Fall American Chemical Society National Meeting to be held in San Francisco in August 2020.

Mike Lynch is the Professor Emeritus in the Information School of the University of Sheffield, England, and is an acknowledged cheminformatics pioneer. The Mike Lynch Award was instituted in 2002, and the previous winners listed below received their awards and made presentations at the triennial International Conference on Chemical Structures, Noordwijkerhout, Netherlands.

2018:  Rudy Potenzone: 40+ year career as a provider of in-house informatics services and a creator and implementer of innovative informatics software solutions including SciFinder.

2014:  Steve Heller, Alan McNaught, Igor Pletnev, Steve Stein, Dmitrii Tchekhovskoi: conception and development of the IUPAC International Chemical Identifier InChI.

2011:  Engelbert Zass: lifetime career devoted to education in chemical information with an emphasis on database searching and the role of the intermediary.

2008:  Alexander (Sandy) Lawson: major contributions to chemical information handling and structure representation, particularly in the development of the Beilstein database and software.

2005:  Johann Gasteiger: outstanding accomplishments in the fields of computational chemistry and structure elucidation.

2002:  Peter Willett: pioneering work in maintaining and nurturing an academic centre of excellence in cheminformatics teaching and research with an emphasis on computational techniques for the processing of chemical and biological information.

 

CSA Trust Grant: 2019 Awardees

Guilian_Luchini  Rol_Rutenberg  Monika_Szabo

Guilain Luchini, Colorado State University, Fort Collins, CO, was awarded funds to attend the Chemical Society Meeting that will be held August 24-29 in San Diego, CA to present his research in applying often-overlooked corrections to DFT frequency calculations in an automated fashion.

Roi Rutenberg, Chemistry Department at Stanford University, Stanford, CA, was awarded funds for travel to visit the University of Illinois, Chicago in order to model molecular dynamic (MD) simulations at the Kral group as part of his research related to retrieving information about pEtN cellulose’s chemical structure as an individual compound, as well as a partner in future chemical reactions.

Monika Szabo, Monash Institute of Pharmaceutical Sciences, Monash University, Victoria, Australia, was awarded funds for travel to attend two conferences at which she will present her research on drugs for myelofibrosis. The conferences are: EFMC-ASMC’19 International Symposium on Advances in Synthetic and Medicinal Chemistry – Athens Greece; 1st-5th September 2019, and the 20th SCI/RSC Medicinal Chemistry Symposium-Cambridge UK; 8th-11th September, 2019.

Applications Invited for CSA Trust Grant for 2020

The Chemical Structure Association (CSA) Trust is an internationally recognized organization established to promote the critical importance of chemical information to advances in chemical research. In support of its charter, the Trust has created a unique grant program and is now inviting the submission of grant applications for 2020.

Purpose of the Grants

The grant program has been created to provide funding for the career development of young researchers who have demonstrated excellence in their education, research, or development activities that are related to the systems and methods used to store, process, and retrieve information about chemical structures, reactions, and compounds. One or more grants will be awarded annually up to a total combined maximum of ten thousand U.S. dollars ($10,000). Grantees have the option of payments being made in U.S. dollars or in British pounds equivalent to the U.S. dollar amount. Grants are awarded for specific purposes, and within one year, each grantee is required to submit a brief written report detailing how the grant funds were allocated. Grantees are also requested to recognize the support of the trust in any paper or presentation that is given as a result of that support.

The application deadline for the 2020 grant is March 28, 2020. Successful applicants will be notified no later than May 7, 2020.

More details

Top Ten New Emerging Technologies in Chemistry

The new IUPAC Intiative to identify the Top Ten Emerging New Technologies in Chemistry was successful this year so it is being repeated for 2020.  To submit ideas for consideration, go to https://iupac.org/what-we-do/top-ten/ to access the form and see the Top Ten that were selected for 2019. The final date for submissions is Oct. 31, 2019.  The next group will be published in the April 2020 issue of Chemistry International.

Dr. Wendy Warr, CSA Trustee, is Recipient of the 2020 Herman Skolnik Award

Dr. Wendy Warr will be the recipient of the 2020 Herman Skolnik Award presented by the ACS Division of Chemical Information, for her contributions to the fields of chemical information and a number of related fields that impinge on chemical information including chemical structure representation, substructure searching, retrosynthesis and reaction prediction

The prize consists of a $3,000 honorarium and a plaque. Dr. Warr will also be invited to organize an award symposium at the Fall 2020 ACS National Meeting to be held in San Francisco.

For more than 40 years, Dr. Warr has had a global influence on chemical information and cheminformatics. She provides services to the chemical information, cheminformatics and computational chemistry communities worldwide, and has evolved into a key opinion leader and trend watcher. These trends have included: combinatorial chemistry, chemistry and the Internet, and intranet and ethernet in industry (these three in the early 1990s), outsourcing, changing pharma R&D strategies (these two in the early 2000s), and continue to today’s AI, cloud computing, and blockchain.

She formed her current employment, Wendy Warr & Associates, in 1992. Since that time she has been successfully supplying business and competitive intelligence services to a broad spectrum of clients across the world. Her success stems from her extensive network, incredible energy, and deep curiosity, and her specialized market knowledge of chemical information, computational chemistry, drug discovery, cheminformatics, STM publishing, and scientific communication. Her clients have included at least 15 major pharmaceutical and chemical companies, venture capitalists, financial analysts, all of the well-known chemistry publishers, software companies, and many cheminformatics and analytical chemistry companies, as well as many smaller commercial and not-for-profit or academic organizations. Scientific database producers have benefited from her expert counsel and services in recent years.

Dr. Warr obtained her doctoral degree (D. Phil.) from the University of Oxford in 1971, and subsequently joined ICI Pharmaceuticals where she held multiple positions culminating in leading the department of Information Services. In 1992, Dr. Warr established her own company, Wendy Warr & Associates, that provides business and competitive intelligence services to a broad spectrum of clients in the United States, Europe, Australia, the Middle East, and Asia.

She has played key roles in several professional organizations including the American Chemical Society, Royal Society of Chemistry, German Chemical Society, Society of Chemical Industry, Chemical Structure Association Trust  and the Institute of Information Scientists, and in many cases has been instrumental in shaping their activities.

She has published over 80 articles in academic journals and over 100 commercial reports, along with numerous invited lectures at venues such as NIST, Washington DC and University of Strasbourg, France. She has been an Associate Editor for the Journal of Chemical Information and Modeling (as well as its predecessor, the Journal of Chemical Information and Computer Sciences).  She has received numerous awards and honors including the Ernie Hyde Award of the Chemical Structure Association (1984), and is a Fellow of the Royal Society of Chemistry and a Fellow of the Chartered Institute of Library and Information Professionals.

Rajarshi Guha

Chair, CINF Awards Committee

awards@acscinf.org