Applications Invited for CSA Trust Grants for 2023

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 2023.

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 because of that support.

Deadline for Applications: 

Application deadline for 2023 Grant applications is April 14, 2023. Successful applicants will be notified no later than May 22, 2023.

View full information about applying for a CSA Trust Grant.

View recent awardees of CSA Trust Grants.

S. Barrie Walker Receives Long Service Award by British Standards Institution

Text below are quotes from email messages sent by Barrie in November and December 2022.

“S Barrie Walker has just been awarded a long service award by the British Standards Institution (BSI) for his services spanning over 50 years in connection with New Common Names for Pesticides.  The BSI acts as Secretariat for ISO (International Organization for Standardization) in this area, the relevant ISO Committee is known as TC/81 (TC = Technical Committee).  During his tenure on the Committee, he was Chair for 17 years and was involved in the preparation and passing of more than 600 new names covering this period of time.  He deputised for Dr. John Silk on many occasions and then took on his position when he retired. 

Barrie is a founding member of the CNA (UK) [Chemical Notation Assocation, a previous name for the CSA Trust. See CSA Trust History] and for many years ran the WLN (Wiswesser Line Notation) Tutorials with Wendy Ann Warr and Phil McHale.

Dr. John Silk was the inventor of The Silk Notation, a predecessor of WLN. The Silk notation was around in the 60’s and when what was then ICI (The forerunner of what is now AstraZeneca) first decided to computerise its chemical data there were two contenders, both linear notation systems, The Silk Notation and Bill Wiswesser’s WLN. The Silk Notation was more aimed at patents and Markush structures, not individual molecules, thus lost out to WLN. WLN then became the backbone on CROSSBOW (Computerised Registration Of StructureS Based On Wiswesser) launched in 1969, a WLN providing a unique identifier for each molecule and the main tool for registration of individual molecules. That’s where it all started until MDL’s MACCS system came along in 1980.”

Contact Information: S. Barrie Walker’s Profile, Directory of Consultants, Royal Society of Chemistry (Consultant in Chemical Information, Data & Databases)

History of ACD/Structure Elucidator and SMILES

Two articles worth reading:

Mikhail Elyashberg and Antony Williams. 2021. ACD/Structure Elucidator: 20 Years in the History of Development. Molecules 26(21), 6623; https://doi.org/10.3390/molecules26216623. (Open access, Review). (This article belongs to the Special Issue A Themed Issue in Honor of Professor Mikhail Elyashberg on the Occasion of His 85th Birthday). “This article provides an overview of the research and development required to pursue the lofty goals set almost two decades ago to facilitate highly automated approaches to solving complex structures from analytical spectroscopy data, using NMR as the primary data-type.”

Andrea Sella. 2021. Weininger’s Smiles. Chemistry World, October 29, 2021. https://www.chemistryworld.com/opinion/weiningers-smiles/4014639.article “Dave Weininger, the man whose code – and attitude to life – brought much happiness to chemists.”

Gmelin Beilstein Commemorative Medal for 2022 Awarded to Gisbert Schneider, ETH Zurich

“The GDCh honors Prof. Dr. Gisbert Schneider with the Gmelin-Beilstein-Denkmünze 2022 for his pioneering work in the integration of machine learning methods into practical medicinal chemistry, making him the pioneer of today’s artificial intelligence approaches in drug design. He also coined the terms “scaffold-hopping” and “frequent hitter”, which are now an integral part of the vocabulary of medicinal chemistry.

Watch “Can computers be creative?” – Awardee interview with Gisbert Schneider on YouTube

More information about Gisbert Schneider

About this Medal: The Gmelin-Beilstein-Denkmünzeis awarded by the GDCh to domestic and foreign personalities who have made special contributions to the history of chemistry, chemical literature or chemistry information. The prize was founded by Hoechst AG in 1954 and has been financed by the GDCh since 1996. The prize is reminiscent of the gentlemen Leopold Gmelin and Friedrich Beilstein, who published the first manuals on inorganic and organic chemistry in the 19th century.” Source for above reprinted information: https://www.gdch.de/gdch/preise-und-auszeichnungen/gdch-preise/gmelin-beilstein-denkmuenze.html

Recent reports by Wendy Warr

Wendy Warr produces in-depth, informative reports that may be of potential interest to CSA Trust readers. The reports listed below are openly accessible.

Chemaxon User Meeting held on May 29-31, 2022, at Budapest, Hungary. https://chemaxon.com/blog/news/wendy-warr-report-2022

AI4SD Conference Report 2022.  Organized by Artificial Intelligence and Augmented Intelligence for Automated Investigations for Scientific Discovery Network. held on March 1-3, 2022, at Chilworth Manor Hotel, Southampton, United Kingdom. https://eprints.soton.ac.uk/471408/

4th RSC Artificial Intelligence in Chemistry held September 27-28, 2021.  Organized by Royal Society of Chemistry’s Biological and Medicinal Chemistry Sector (RSC BMCS) and the Royal Society of Chemistry’s Chemical Information and Computer Applications Group (RSC CICAG).  The Report starts on page on page 21 of the RSC CICAG newsletter http://www.rsccicag.org/index_htm_files/CICAG%20Newsletter%20Winter%202021-22%20FINAL.pdf

AI 4 Proteins: Protein Structure Prediction.  Organized by Artificial Intelligence and Augmented Intelligence for Automated Investigations for Scientific Discovery (AI3SD) and Royal Society of Chemistry Chemical Information and Computer Applications Group (RSC-CICAG) for a series of virtual meetings held on April 14, May 5, May 26, and June 16-17, 2021.  https://eprints.soton.ac.uk/452733/

National Institutes of Health (NIH) Workshop on Reaction Informatics held virtually on May 18-20, 2021. https://chemrxiv.org/engage/chemrxiv/article-details/611cf1a6ac8b499b36458d19

Mike Lynch Award 2022: Greg Landrum

Friday, May 13th, 2 pm CET, 1 pm BST

Greg Landrum

The Trustees of the CSA Trust are pleased to announce that Greg Landrum has been awarded the 2022 Mike Lynch Award, in recognition of his work on the development of RDKit and his fostering of the community around it, a transformative software resource for cheminformatics and machine learning.

Jonathan Goodman, chair of the CSA Trust, comments: “I am delighted that Greg Landrum has accepted this award. His work on RDKit has made chemical informatics techniques more accessible to scientists worldwide both in industry and academia. When introducing students to cheminformatics, becoming familiar with RDKit is a key part of the learning process, and makes it possible to explore new ideas in chemical information rapidly and reliably.”

Greg Landrum said: “I am really honored to have been selected for this award; it’s especially meaningful to me because of the foundational importance of Mike Lynch and the “Sheffield school” to our field. I would particularly like to thank the Trust for recognizing the importance of the RDKit community.”

Greg Landrum will be presented with the award at the 12th International Conference on Chemical Structures, where he will give a keynote address.

Notes:

Greg Landrum is a senior scientist in Sereina Riniker’s group at the ETH Zurich, Founder and Managing Director of T5 Informatics GmbH, a Senior Advisor to Knime, and the primary developer for the RDKit.

https://twitter.com/dr_greg_landrum

https://www.linkedin.com/in/greg-landrum-2764221/

https://www.rdkit.org

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

The Mike Lynch Award recognizes 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.

Mike Lynch is the Professor Emeritus in the Information School of the University of Sheffield, England, and is an acknowledged cheminformatics pioneer. https://www.sheffield.ac.uk/is/people/emeritus-honorary-visiting/michael-lynch

The 12th International Conference on Chemical Structures takes place at Noordwijkerhout, June 12th – June 16th 2022.

Applications Invited for CSA Trust Grants for 2022/2023

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 2022.

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 because of that support.

Who is Eligible?

Applicant(s) in the early stages of their career 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. Applicants must be within five years of obtaining their PhD. Note that 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. Funding for 2022 will not be extended past December 31, 2022. Funding for 2023 will not be extended past December 31, 2023.

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 2022 Grant is April 15, 2022. Successful applicants will be notified no later than May 23, 2022. The deadline for the 2023 Grant applications will be April 14, 2023. Successful applicants will be notified no later than May 22, 2023.

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 Awardees

2021

Call for Grant proposals not circulated due to the pandemic.

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 – Physical Sciences Data-Science Service (PSDS) at the University of Southampton (UK) where she 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 (USA), 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 23027, 2019.

Guilian Luchini, Colorado State University, Fort Collins, CO, was awarded $1,399.00 to attend the American Chemical Society Meeting that was 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, e Chemistry Department at Stanford University, Stanford, CA   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, as well 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 – 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 “Computer Aided 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 Pharmacy, 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.

CSA Trust 2022 Mike Lynch Award – Call for Nominations

The Chemical Structure Association Trust is calling for nominations for the 2022 Mike Lynch Award. Owing to COVID-19, no award was made in 2021, and we are pleased to re-issue the call for the 2022 award.

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

The Mike Lynch Award recognizes 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 nominate an individual, please submit (a) a summary 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. Please email these documents to the Secretary of the CSA Trust by December 31, 2021.

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

Nominations will be reviewed by the CSA Trustees, and the awardee will be announced prior to the 12th International Conference on Chemical Structures to be held in Noordwijkerhout, Netherlands in June 2022, where the awardee will be invited to give a talk, and the award will be presented.

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 in Noordwijkerhout.

Mike Lynch Award Winners

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.




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)