Awards – Chemical Structure Association Trust

Mike Lynch Award 2022: Greg Landrum

Friday, May 13^th, 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.

About

Awards

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.

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.

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.

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

Applications Invited for CSA Trust Grants for 2019 – 19th April, 2019 Deadline

The Grant Program was 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. 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. Application deadline for the 2019 Grant is 19th April 2019.

Mike Lynch Award 2018: Dr. Rudy Potenzone

April 11, 2018: The Chemical Structure Association Trust (CSA Trust) is pleased to announce that it will present the triennial Mike Lynch Award to Dr. Rudy Potenzone. The purpose of the Award is to recognize and encourage 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, and the award is named after Professor Mike Lynch, who was a pioneer in cheminformatics and the Honorary President of the Chemical Structure Association.

Rudy Potenzone is a seasoned veteran in molecular modeling, cheminformatics, and bioinformatics, and as well as being an expert practitioner of the art, he has led teams to deliver cutting-edge software products for researchers and scientists for over 25 years. He thus fully embodies the characteristics required of a recipient of the Mike Lynch Award.

Rudy’s career in informatics started at American Cyanamid, where he led a team to support 500 users of the Chemical Group Research Division. He moved to Polygen/Molecular Simulations (now part of BIOVIA) and managed a team that developed the QUANTA and CHARMm molecular modeling systems.

Rudy then moved to cheminformatics, chemical literature, and information retrieval, and as Director of the Research and New Product Development Department at Chemical Abstracts Service (CAS) played a key role in planning and developing the SciFinder product which opened up the world of published chemical information and literature directly to chemists via its intuitive graphical user interface. After CAS, Rudy focused on systems to manage internally generated information, and at Molecular Design Ltd. (MDL – now part of BIOVIA) he oversaw the development of the Isentris system to replace ISIS, as well as Assay Explorer for managing screening information, and DiscoveryGate for unified access to published data. From MDL, he moved to LION Biosciences as CEO of US Operations, working on the strategic plan for the company’s innovative integrated information platform.

From LION, Rudy moved on to bioinformatics, and at Ingenuity Systems (now part of Qiagen), he developed the roadmap for a comprehensive, human-curated biological pathway knowledgebase and associated tools. Rudy then moved back to internal chemical information management at CambridgeSoft (now part of PerkinElmer) where he managed teams working on electronic lab notebooks, and eventually oversaw the full cheminformatics product portfolio of PerkinElmer Informatics. From PerkinElmer, Rudy moved to Microsoft and exploited his extensive customer and product experience to direct Microsoft’s efforts as worldwide industry strategist for the pharmaceutical industry, including products such as SQL Server, FAST, Office, Azure, HPC, and CRM.

Rudy is currently VP of Marketing for the TranSMART Foundation, which is an emerging global, open source, public/private partnership community that is developing a comprehensive, informatics-based analysis and data-sharing cloud platform for clinical and translational research.

Rudy’s career and contributions have spanned the whole gamut of informatics disciplines that impact the biopharma industry; and they have also kept pace with and anticipated the evolution of informatics tools from individual, chemistry-focused, point applications to today’s open source, cloud-based, bench-to-bedside informatics platforms.

The CSA Trust is pleased to recognize and honor Rudy’s substantial contributions to cheminformatics with the Mike Lynch Award, which will be presented at the 11th International Conference on Chemical Structures (http://www.int-conf-chem-structures.org/) to be held in the Netherlands in May 2018.

About the CSA Trust
The CSA Trust (www.csa-trust.org) is an internationally-recognized, registered charity which promotes education, research and development in the field of storage, processing and retrieval of information about chemical structures, reactions and compounds.

Contact
Phil McHale, CSA Trust Awards Committee
phil.mchale@comcast.net

Mike Lynch Award 2014: InChI Team

This news article was reprinted using content and images from 2014 issues of the CSA Trust Newsletter (Issue 23, page 2, and Issue 24, page 18).

The Chemical Structures Association Trust is pleased to announce that the 2014 Michael Lynch Award is being presented to the “InChI Team” – Steve Heller, Alan McNaught, Igor Pletnev, Steve Stein and Dmitrii Tchekhovskoi – in recognition of their outstanding accomplishments in the conception and development of the IUPAC International Chemical Identifier, InChI.

Initial discussions on the need for a public domain structure representation standard involving Steve Heller and Steve Stein were held in the National Institute of Standards and Technology in 1999 and in 2000 Alan McNaught of IUPAC became involved, and it was decided that InChI would be an IUPAC initiative to meet the needs of the chemical and related communities. InChI was originally known as the IUPAC Chemical Identifier in 2001, and the objective was to establish a unique label, which would be a non-proprietary identifier for chemical substances that could be used in printed and electronic data sources thus enabling easier linking of diverse data compilations. This was achieved by developing a set of algorithms for the standard representation of chemical structures that is now readily accessible to chemists in all countries at no cost. The development and associated programming work on version 1 of InChI in 2005 was predominantly carried out by Dmitrii Tchekhovskoi, and in 2008 a shorter hash key version of InChI, known as InChIKey was developed by Igor Pletnev. Subsequent developments since then and ongoing, will be described in the plenary lecture.

Top left: Steve Heller, Top middle: Alan McNaught, Top right: Igor Pletnev, Bottom left: Steve Stein, Bottom middle: Dmitrii Tchekhovskoi, Bottom right: Steve Heller and Wendy Warr (Credit: Phil McHale).

The Award ceremonies took place during the 10th International Conference on Chemical Structures held in Nordwijkerhout, in The Netherlands, 1-5 June 2014

Mike Lynch Award 2011: Engelbert Zass

Elgelbert Zass

This news article was reprinted using content and images from 2012 issues of the CSA Trust Newsletter (Issue 19, page 1, 12-17).

Dr. Engelbert Zass is head of the Chemistry Biology Pharmacy Information Center of ETH Zurich. An organic chemist by training, he specialized in chemical information after receiving his Ph.D. in 1977, and collected more than 30 years experience in searching, operating and designing chemistry databases, as well as in support, training and education of users of chemical information. He has given numerous lectures and courses in Europe and the U.S., is author of more than 60 papers on chemical information and served on several advisory boards. From 1999 till 2004, he was partner in the BMBF Project “Vernetztes Studium – Chemie”, where he was engaged in the design of multimedia educational material for chemical information. Present activities include organization of information services and user support as well as teaching chemical information courses at ETH Zurich and the University of Berne. He has been selected to receive in 2011 the CSA Trust Mike Lynch Award for his lifetime work in education, research and development activities that facilitate the storage, processing and retrieval of chemical information.

Read “Corner of a magic triangle,” Martin Brändle’s interview of Engelbert Zass after Bert received the Mike Lynch Award (CSA Trust Newsletter, Issue 19, page 12-17).

Mike Lynch Award 2008: Alexander (Sandy) Lawson

Sandy Lawson received the Mike Lynch award at the Noordwijkerhout meeting in June, 2008.

This news article was reprinted using content and images from 2008 issues of the CSA Trust Newsletter (Issue 17, page 2, and Issue 18, page 1).

Professor Dr Alexander (Sandy) Lawson graduated from St Andrews University, Scotland, in 1966 with a first class honours degree in Chemistry. He went on to study at Imperial College, London, where he was awarded a PhD and DIC in 1970. He held a number of positions including research fellowships at the Universities of Kent and Mainz, directorships at the Beilstein Institute from 1982 to 1994, and subsequently directorships at MDL. He is currently Director of Research and Development at Elsevier Information Systems GmbH. Sandy has made major contributions to the fields of chemical information handling and chemical structure representation, in particular in the development of the Beilstein database and software (including the famous Lawson Number for indexing chemical structures).

Read Sandy’s article “Chemical Structure Databases: at the Crossroads of Description and Design” that was published in the CSA Trust Newsletter, Issue 17, page 3.

Mike Lynch Award 2005: Johann (Johnny) Gasteiger

Johann Gasteiger

This news article was reprinted using content and images from 2005 issues of the CSA Trust Newsletter (Issue 9, page 2, and Issue 10, page 1, 4). His picture shown above is from Wikipedia.

Professor Dr Johann Gasteiger will be honoured with the 2005 CSA Trust Mike Lynch Award. The CSA Trust acknowledges Professor Gasteiger’s outstanding accomplishments in the field of computational chemistry and structure elucidation. The award will be presented at the 7th International Conference on Chemical Structures in Noordwijkerhout, the Netherlands, in June 2005.

Professor Dr Gasteiger was born in 1941 in southern Germany and studied chemistry at the universities of Munich and Zurich. In 1971, he achieved his PhD. After a postdoc stay at University of California, Berkeley in 1971/72, he returned to Munich where he became Professor in 1988. At the University of Erlangen–Nürnberg he founded the ‘Computer-Chemie-Centrum in 1994. Professor Gasteiger is a member of the ACS, CSA Trust, MGMS, the German Chemical Society and of several editorial boards.

The keynote address on the Sunday evening was given by Johnny Gasteiger, who was presented with the 2005 CSA Trust Mike Lynch award by Guenter Grethe. The title of Johnny’s talk was ‘My Love Affair with Molecules – and Reactions’. Although the international language of chemistry is the two-dimensional structure diagram, Johnny com- pares molecules to human beings, and he treasures the fact that they are three-dimensional species which have skin, left and right hands and can change shape. The keynote address covered computational approaches to the generation of 3D molecular models, the calculation of molecular surface properties, the generation of multiple conformations and the identification of molecular chirality. The address concluded with a description of some of the computer methods for modelling chemical reactions. The full talk given by Johnny Gasteiger is at http://www2.chemie.uni-erlangen.de/presentations/. Following the keynote address, delegates were treated to a reception, courtesy of Elsevier MDL and a splendid rijsttafel sponsored by CAS.