CHEMICAL INFORMATION AND COMPUTATION

2024, NUMBER ONE ACS National Meeting, New Orleans, Spring, 2024

2023, NUMBER TWO ACS National Meeting, San Fransisco, Fall, 2023

2023, NUMBER ONE ACS National Meeting, Indianapolis, Spring, 2023

2022, ACS National Meetings 2022 and Other Meetings

2021, NUMBER TWO 262nd Hybrid ACS National Meeting, Online, Fall, 2021

2021, NUMBER ONE 261st ACS National Meeting, Online, Spring, 2021

Click here for past reports (2018-2020)


			CHEMICAL INFORMATION AND COMPUTATION 2024 NUMBER ONE; ACS NATIONAL MEETING NEW ORLEANS, MARCH 17-21, 2024 INTRODUCTION NEWS AND NEW PRODUCTS PEOPLE AND MISCELLANEOUS NEWS ACCESS INNOVATIONS ACD/LABS AMERICAN CHEMICAL SOCIETY ACS Publications Chemical Abstracts Service (CAS) BENEVOLENTAI BIOSOLVEIT BIOVIA CAMBRIDGE CRYSTALLOGRAPHIC DATA CENTRE (CCDC) CERTARA CHARLES RIVER LABORATORIES CHEMAXON CHEMBL CHEMDIV CLARIVATE Intellectual Property Academia and Government Life Sciences and Healthcare ProQuest COLLABORATIVE DRUG DISCOVERY CRESSET CROSSREF DEEPMATTER DIGITAL SCIENCE DISCNGINE DOTMATICS ELSEVIER Corporate, ScienceDirect and Scopus Reaxys PharmaPendium Mendeley Data People EVOTEC EXSCIENTIA FIZ KARLSRUHE ICHEMLABS IDBS INCHI TRUST INSILICO MEDICINE INSTEM JOHN WILEY & SONS KNIME KUDOS LHASA LIMITED MOLECULE.ONE OPENEYE, CADENCE MOLECULAR SCIENCES OPTIBRIUM OXFORD DRUG DESIGN PHARMACELERA PISTOIA ALLIANCE PUBCHEM RAID REVVITY ROYAL SOCIETY OF CHEMISTRY SCHRÖDINGER SCIENCEOPEN SIMULATIONS PLUS SOSEI HEPTARES (NOW NXERA PHARMA) SPRINGER NATURE SYGNATURE DISCOVERY TAYLOR & FRANCIS THIEME CHEMISTRY X-CHEM TECHNICAL PROGRAM MACHINE LEARNING AND AI FOR ORGANIC CHEMISTRY LillyMol: cheminformatics toolkit for precise and fast structure search, chemical transforms, and other cheminformatics tasks NCATS ASPIRE, a specialized platform for innovative research exploration. Lowering the barrier to drug development by applying automation, data analytics, and AI/machine learning to chemistry and biology Site-specific generative models for retrosynthetic planning Toward accurate prediction of reaction minor products and impurities Substrate scope contrastive loss: repurposing human bias to learn representations of reactive atoms Predicting reaction outcome using ML models trained on dedicated datasets of reactions performed in HTE mode CROSS-SECTOR PARTNERSHIPS FOR INNOVATION AND TALENT Cleveland Clinic Quantum Discovery Accelerator Navigating to win-win-win: the value of and challenges to successful informatics partnerships EXPLORING THE IMPACT OF CHATGPT AND LARGE LANGUAGE MODELS IN CHEMINFORMATICS Introduction to ChatGPT and large language models for chemists CELEBRATING THE LIFE AND LEGACY OF DR. OLGA KENNARD Life of Dr. Olga Kennard: a visionary leader Protein Data Bank: from two epidemics to the global pandemic to mRNA vaccines and Paxlovid Olga Kennard as an icon of interdisciplinarity The chemist and the architect Olga Kennard as research mentor in the mid-1970s: a DNA fragment, dipeptides, an early use of disorder tools, and cannabidiol Olga Kennard and the Cambridge Crystallographic Data Centre: an inspiration for modern scientific data science. An outsider's view Olga Kennard: the CSD and wider contributions to the community Approximate symmetry in organic crystal structures having Z'>1 From vision through data to insight and knowledge Integration of CCDC tools into pharmaceutical solid form development Teaching crystallography to chemistry students using the Cambridge Structural Database Future of structural science: building on Olga Kennard's enduring legacy CAMBRIDGE CHEMINFORMATICS NETWORK MEETING, MAY 8, 2024 Ligand-based 3D pharmacophore search (Pharos3D) for drug analogues in ultralarge combinatorial libraries REFERENCES APPENDIX ONE. POSTERS ACS NATIONAL MEETING SPRING 2024, NEW ORLEANS Substrate scope contrastive loss: repurposing human bias to learn representations of reactive atoms Utilizing low-dimensional molecular embeddings for rapid chemical similarity searching ChatGPT chemistry assistant for text mining and prediction of MOF synthesis DRUG DISCOVERY CHEMISTRY, SAN DIEGO, APRIL 2024 Best of both worlds: an expansion of the state-of-the-art pKa model with data from three industrial partners A knowledge-based fragment library design platform and an in silico platform for rapid fragment optimization SOCIETY OF TOXICOLOGY ANNUAL MEETING, SALT LAKE CITY, MARCH 2024 Proof-of-concept publicly accessible data dashboards from the US-EPA

			CHEMICAL INFORMATION AND COMPUTATION 2023 NUMBER TWO; ACS NATIONAL MEETING SAN FRANCISCO, AUGUST 13-17, 2023 INTRODUCTION NEWS AND NEW PRODUCTS PEOPLE AND MISCELLANEOUS NEWS ACD/LABS AMERICAN CHEMICAL SOCIETY ACS Publications Chemical Abstracts Service (CAS) BENEVOLENTAI BIOSOLVEIT BIOVIA CAMBRIDGE CRYSTALLOGRAPHIC DATA CENTRE (CCDC) CERTARA CHEMAXON CHEMDIV CHEMRXIV CLARIVATE Intellectual Property Academia and Government Life Sciences and Healthcare COLLABORATIVE DRUG DISCOVERY CRESSET CROSSREF DIGITAL SCIENCE DISCNGINE DOTMATICS ELSEVIER Corporate, ScienceDirect and Scopus PharmaPendium People EVOTEC EXSCIENTIA FIZ KARLSRUHE AND STN INTERNATIONAL ICHEMLABS INCHI TRUST INSILICO MEDICINE INSTEM JOHN WILEY & SONS KNIME KUDOS LHASA LIMITED MERCK/MILLIPORE SIGMA MOLECULE.ONE MOLSOFT OPENEYE SCIENTIFIC SOFTWARE OPTIBRIUM PHARMACELERA PISTOIA ALLIANCE REVVITY ROYAL SOCIETY OF CHEMISTRY SCHRÖDINGER SCIENCEOPEN SIMULATIONS PLUS SOSEI HEPTARES SPRINGER NATURE SYGNATURE DISCOVERY TAYLOR & FRANCIS THIEME CHEMISTRY TECHNICAL PROGRAM ACS INDIANAPOLIS SPRING 2023. MACHINE LEARNING AND AI IN CHEMISTRY Growing strings in a chemical reaction space for searching retrosynthesis pathways PAST, PRESENT, AND FUTURE OF AI AND PREDICTIVE ANALYTICS FOR CHEMICAL REACTIONS Mind the retrosynthesis gap: bridging the divide between single-step and multistep retrosynthesis prediction Predicting the right reaction solvents in organic synthesis using artificial intelligence Predicting reaction success using a BERT masked language model pretrained on reaction SMILES data Multimodal learning on chemical reaction data: combining procedure text and reaction SMILES ChemTools: bridging the gap between computational tools and experiments in chemistry with large language models Reactions atom-to-atom mapping with bidirectional graphormer Reaxys: a story of information extraction for text and image data Global reactivity models are impactful in industrial synthesis applications Assessing the ability of ML-based reaction predictors to generalize and extrapolate Reaction InChI (RInChI) version 1.2: new layers for machine learning Reagent prediction with a molecular transformer improves reaction data quality (abstract and link) ALGORITHM DEVELOPMENT AND DATA ANALYSIS IN CHEMICAL SPACE Automated extraction and curation of 15 million reactions From hit to candidate drug, DNDi-6510: using automated structure activity relationship (SAR) analysis on the global COVID-Moonshot project HELPING CHEMISTS MANAGE THEIR DATA Universal digital chemical language for robotic synthesis and discovery: chemputation Mirror mirror on the wall who is the FAIRest of them all? CHEMICAL INFORMATICS (R)EVOLUTION: TOWARD DEMOCRATIZATION AND OPEN SCIENCE Rethinking de novo drug design aided with natural product subsets DECIMER.ai developments and automated chemical literature mining for COCONUT 2.0 U.K. Physical Sciences Data Infrastructure (PSDI) initiative ENHANCE YOUR DATA: SMART WAYS TO METADATA AND KNOWLEDGE GRAPHS We don't talk about semantic web technologies CAS data framework and its value in digital transformation initiatives REFERENCES APPENDIX ONE. POSTERS IUPAC INTERNATIONAL CHEMICAL IDENTIFIER (INCHI) – THE COMPOUND IDENTIFIER THAT GLUES ALL COMPOUND STEPS IN THE RESEARCH LIFE CYCLE ADVANCED TURBO PASCAL: TETRIS MAKING THE INTANGIBLE TANGIBLE: USING AI TO UNLOCK 3000 CHEMIST YEARS' WORTH OF KNOWLEDGE FROM OVER 2000 LAB BOOKS IN THE UNIVERSITY OF SOUTHAMPTON CHEMISTRY DEPARTMENT APPENDIX TWO HERMAN SKOLNIK AWARD SYMPOSIUM 2023. HONORING PATRICK WALTERS REFERENCES

			CHEMICAL INFORMATION AND COMPUTATION 2023 NUMBER ONE; ACS NATIONAL MEETINGS 2022 INDIANAPOLIS, MARCH 26-30, 2023 INTRODUCTION NEWS AND NEW PRODUCTS PEOPLE AND MISCELLANEOUS NEWS ACD/LABS AMERICAN CHEMICAL SOCIETY ACS Publications Chemical Abstracts Service (CAS) BENEVOLENTAI BIOSOLVEIT BIOVIA CAMBRIDGE CRYSTALLOGRAPHIC DATA CENTRE (CCDC) CERTARA CHEMAXON CHEMBL CHEMICAL.AI CHEMICAL COMPUTING GROUP CHEMRXIV CITELINE CLARIVATE Intellectual Property Academia and Government People COLLABORATIVE DRUG DISCOVERY CRESSET DEEPMATTER DIGITAL SCIENCE DISCNGINE DOTMATICS ELSEVIER Corporate, ScienceDirect and Scopus Reaxys SciBite EmBiology People EVOTEC EXSCIENTIA FIZ KARLSRUHE AND STN INTERNATIONAL ICHEMLABS IDBS INCHI TRUST INSILICO MEDICINE INSTEM DISCOVERY JOHN WILEY & SONS KNIME KUDOS LHASA LIMITED NEXTMOVE SOFTWARE OPENEYE SCIENTIFIC SOFTWARE OPTIBRIUM OXFORD DRUG DESIGN PERKINELMER INFORMATICS PHARMACELERA PISTOIA ALLIANCE PUBCHEM REVVITY ROYAL SOCIETY OF CHEMISTRY SCHRÖDINGER SCIENCEOPEN SIMULATIONS PLUS SPRINGER NATURE SYGNATURE DISCOVERY TAYLOR & FRANCIS THIEME CHEMISTRY TECHNICAL PROGRAM CHEMINFORMATICS AND COMPUTATIONAL-BASED CHEMICAL LIBRARY ENUMERATION Exploring the chemical and molecular multiverses of enumerated chemical libraries Chemical library enumeration of antidiabetic targeted libraries SAVI and SLICE. Intelligent generation of virtual screening samples Reaction-based enumeration: lessons learned in designing a workflow that chemists want to use Fast exploration of feedstocks using chemical transformation-based libraries for fragrance ingredient research MACHINE LEARNING AND AI FOR ORGANIC CHEMISTRY Unifying molecular and textual representations via multitask language modeling Data-driven reaction template fingerprints Text and data mining approach for creating large chemical libraries with biological activity data Standardization of chemical compounds using language modeling Advanced ligand-based ADMET models for lead optimization MACHINE LEARNING IN CHEMISTRY: CHEMICAL REPRESENTATIONS AND CHEMICAL REACTIONS Deceptively simple question of chemical structure representation NeuTE: neural template extraction CHEMISTRY DATABASE APPLICATION PROGRAMMING INTERFACES (APIS): AVAILABLE DATABASES, WORKFLOWS, AND USE CASES Programmatic access to PubChem A guide to API access to ChEMBL and UniChem Integrating trustworthy scientific information through the CAS API Units of Measure Interoperability Service (UMIS) and FAIR chemical units Increasing the adoption of machine learning technologies by chemists with graphical and programmatic interfaces Applying structural chemistry knowledge using the CSD Python API Interesting applications of (chemical) graph edit distance Use of PubChem and ChEMBL web APIs as reported in the literature Why should I put my results into a database? Challenges and FAIR practices IUPAC Gold Book API: chemical concepts for machines Proposed application of the IUPAC FAIRSpec finding aid for standardized repository data introduction and delivery of metadata via an API ELECTRONIC LAB NOTEBOOKS AND NOTEBOOK-LIKE APPLICATIONS FOR DATA SHARING Process recording and digitization requirements for the 21st century scientist NFDI4Chem: shaping digital and cultural change in chemistry Chemotion ELN: an open-source electronic lab notebook for FAIR data Understanding chemical reactions Seamless collaboration and information delivery through the Design-Make-Test-Analyze cycle ADVANCING FAIR CHEMISTRY: DEVELOPING NEW SERVICES FOR SHARING CHEMICAL DATA: WORLDFAIR CHEMISTRY PROJECT UPDATES WorldFAIR Chemistry: project overview and workshop program Guidance on FAIR chemical data reporting Digital recipes for managing chemical data Standardized programmatic access to chemical information REFERENCES

			CHEMICAL INFORMATION AND COMPUTATION 2022 ACS NATIONAL MEETINGS 2022 AND OTHER MEETINGS INTRODUCTION NEWS AND NEW PRODUCTS PEOPLE ACCESS INNOVATIONS ACD/LABS AMERICAN CHEMICAL SOCIETY ACS Publications Chemical Abstracts Service (CAS) BENEVOLENTAI BIOSOLVEIT BIOVIA CAMBRIDGE CRYSTALLOGRAPHIC DATA CENTRE (CCDC) CHEMAXON CHEMBL CHEMDIV CHEMICAL.AI CHEMICAL COMPUTING GROUP CHEMOTARGETS CHEMRXIV CITELINE CLARIVATE IP Group Web of Science Group Life Sciences and Healthcare People COLLABORATIVE DRUG DISCOVERY CRESSET DEEPMATTER DIGITAL SCIENCE DISCNGINE DOTMATICS ELSEVIER Corporate, ScienceDirect and Scopus Reaxys SciBite People EVOTEC EXCELRA GOSTAR EXSCIENTIA FIZ KARLSRUHE AND STN INTERNATIONAL ICHEMLABS IDBS INCHI TRUST INSILICO MEDICINE INSTEM JOHN WILEY & SONS KNIME KUDOS LHASA LIMITED LINGUAMATICS MOLSOFT NEXTMOVE SOFTWARE OPENEYE SCIENTIFIC SOFTWARE OPTIBRIUM OXFORD DRUG DESIGN PERKINELMER INFORMATICS PHARMACELERA PISTOIA ALLIANCE PUBCHEM ROYAL SOCIETY OF CHEMISTRY SCHRÖDINGER SCIENCEOPEN SCILLIGENCE SIMULATIONS PLUS SOSEI HEPTARES SPRINGER NATURE STRATEOS SYGNATURE DISCOVERY TAYLOR & FRANCIS THALESNANO THIEME CHEMISTRY X-CHEM TECHNICAL PROGRAM ACS NATIONAL MEETING, SPRING 2022, SAN DIEGO ORGN. TOTAL SYNTHESIS OF COMPLEX MOLECULES Predictive retrosynthesis. Development, use, and adoption by chemists COMP. DRUG DESIGN AI approaches for predicting human in vivo PK parameters from chemical structure and dose CINF. EDUCATING CHEMISTS ON DATA SCIENCE AND CHEMINFORMATICS SKILLS Skills4Scientists. Discussing the essential extracurricular skills for a 21st century scientist NFDI4Chem ecosystem: shaping cultural and digital change in chemistry Teaching cheminformatics and data science with PubChem Reaching chemists where they are. Case studies on advancing cheminformatics skills at CCDC EXPANDING CHEMINFORMATICS TO INDUSTRIES ADJACENT TO SMALL MOLECULE DRUG DISCOVERY Knowledge graph applications for the cosmetics industry De-siloing data and building knowledge graphs outside of drug discovery: opportunities and challenges CHEMISTRY ON THE GLOBAL STAGE: DATA STANDARDS, INFRASTRUCTURE, AND CHALLENGES FOR THE FUTURE IUPAC chemical structure standard InChI: its history and development IUPAC chemical structure standard: vision and future Is it possible to harmonize data of a scientific community? Lessons learned in the NanoCommons project Toward improving the research data ecosystem using PubChem Intelligent laboratories: augmented intelligence (AI) in the lab DATA QA/QC IN LARGE CHEMICAL DATABASES Tautomeric conflicts in small to large, small-molecule databases Assessing and assuring the quality of the world's largest collection of crystal structures DATA SCIENCE AND THE CHEMISTRY ECOSYSTEM Extracting chemical reaction information from patent documents Ontologies4Chem. A use case to build an NMR research data knowledge graph Human-in-the-loop for a disconnection-aware retrosynthesis Applying 3D structural data across the chemistry ecosystem Data revival ACS NATIONAL MEETING, FALL 2022, CHICAGO INCHI IN THE WILD. CELEBRATING OVER TWENTY YEARS OF INCHI DEVELOPMENT. IN MEMORY OF INCHI DEVELOPER IGOR PLETNEV PubChem: advancing chemical information through InChI Crowdsourced evaluation of InChI-based tautomer identification InChI IUPAC, international chemical structure standard. Application and use of InChI across broad areas of chemistry Using InChIs to connect across dimensions and domains InChI education resources Using InChI descriptors to analyze molecular landscapes important to chemical applications AI METHODS FOR PREDICTIONS Next Generation CoMFA - upgrading with QM and AI ARTIFICIAL INTELLIGENCE AND MACHINE LEARNING WITH PUBLICLY AVAILABLE CHEMICAL DATA Normalization of publicly available chemical reaction datasets for machine learning The DECIMER (deep learning for chemical image recognition) project DATA FORMATS, OPEN DATABASES, APIS, AND DATA ACCESSIBILITY Data formats for reaction databases: lessons learned from Pistoia UDM and Google/MIT's Open Reaction Database (ORD) The Open Reaction Database (ORD) initiative for standardizing and sharing organic reaction data Capturing and utilizing data across the chemistry pipeline Creating reaction databases from public sources, patents, and scientific publications HERMAN SKOLNIK AWARD SYMPOSIUM HONORING WENDY WARR (ABSTRACTS AND LINKS) GERMAN CHEMICAL SOCIETY (GCC), 17TH GERMAN CONFERENCE ON CHEMINFORMATICS, AND EUROSAMPL, MAY 8-10, GARMISCH-PARTENKIRCHEN, GERMANY MELLODDY. Federated, privacy-preserving machine learning for drug discovery CACHE. A public-private partnership benchmarking initiative to enable the development of computational methods for hit-finding APPENDIX ONE. POSTERS ACS NATIONAL MEETING, SPRING 2022, SAN DIEGO Phosphines in the wild: a comparison of crystallographic and computed data Adapting evolutionary algorithms for data-driven discovery of liquid organic hydrogen carriers BIENNIAL CONFERENCE ON CHEMICAL EDUCATION 2022 The IUPAC International Chemical Identifier Open Education Resource (InChI OER) INTERNATIONAL CONFERENCE ON CHEMICAL STRUCTURES (ICCS), NOORDWIJKERHOUT, JUNE 2022 40 million open chemical structures from patents: treasure trove, junk yard, or both? CHEMAXON EUROPEAN USER MEETING, BUDAPEST, MAY 29-31, 2022 INTRODUCTION CHEMAXON AND ITS PORTFOLIO Moving forward together with Chemaxon New challenges, new direction: portfolio overview 2022 LABORATORY WORKFLOW From idea to insights: data capture across a laboratory workflow LabCup inventory management software Marvin Pro: news and plans about chemical drawing DESIGNING NEW MOLECULES Design Hub at Boehringer Ingelheim Accelerate your drug discovery research. D360 and Design Hub integration Growing the Design Hub system Translating data to predictive models Plan your synthetic routes with ChemAIRS Reaxys predictive retrosynthesis: development, use, and adoption by chemists Aiding patent drafting with Markush Editor Claim drafting, reverse engineering Compliance Checker and cHemTS Controlled substance detection as a service TRENDS AND TECHNOLOGY Trends in life science R&D: some Pistoia Alliance perspectives Panel discussion Cheminformatics and bioinformatics in the cloud AWS for life sciences JChem Choral cartridge migration use case Chemaxon Object Notation HANDS-ON WORKSHOPS PARTNER SESSION CONCLUSION REFERENCES

			Chemical Information and Computation 2021, Number Two. Online 262nd ACS National Meeting and Exposition August, 2021. INTRODUCTION NEWS AND NEW PRODUCTS PEOPLE AMERICAN CHEMICAL SOCIETY ACS Publications Chemical Abstracts Service (CAS) BENEVOLENTAI BIOSOLVEIT BIOVIA CAMBRIDGE CRYSTALLOGRAPHIC DATA CENTRE (CCDC) CERTARA CHEMAXON CHEMBL CHEMRXIV CLARIVATE Corporate IP Group and Derwent Web of Science Group Cortellis COLLABORATIVE DRUG DISCOVERY COMINNEX CRESSET DEEPMATTER DIGITAL SCIENCE DOTMATICS EDELWEISS CONNECT ELSEVIER Corporate, ScienceDirect and Scopus SciBite EUROPEAN CHEMICALS AGENCY EVOTEC EXCELRA EXSCIENTIA FIZ KARLSRUHE AND STN INTERNATIONAL ICHEMLABS IDBS INCHI TRUST INSILICO MEDICINE INSTEM JOHN WILEY & SONS KNIME KUDOS LHASA LIMITED LINGUAMATICS MOLSOFT NEXTMOVE SOFTWARE OPENEYE SCIENTIFIC SOFTWARE OPTIBRIUM PERKINELMER INFORMATICS PHARMACELERA PISTOIA ALLIANCE PUBCHEM Q-CHEM ROYAL SOCIETY OF CHEMISTRY SCHRÖDINGER SCIENCEOPEN SCILLIGENCE SIMULATIONS PLUS SOSEI HEPTARES SPRINGER NATURE STRATEOS SYGNATURE DISCOVERY TAYLOR & FRANCIS THALESNANO THIEME CHEMISTRY X-CHEM TECHNICAL PROGRAM REACTIONS: REPRESENTATION, PLANNING, AND ROBOTICS Reaction prediction and synthesis planning: how important is the quality of the underlying data? Reaction prediction and synthesis planning: how important is the quality of the underlying data? Multilayer reaction knowledgebase development towards retrosynthesis design Extracting chemical reaction information from patent documents RInChI: collecting and integrating more reaction data Inferring missing molecules in incomplete chemical equations Deep learning prediction of reaction conditions UDM: the unified data model MACHINE LEARNING AND AI FOR CHEMISTRY NameRxn: more than just a reaction classifier Low-data regime yield predictions with uncertainty estimation using deep learning approaches DEEP LEARNING FOR CHEMISTRY: RESILIENCE OF METHODS AND WORKFLOWS Challenges in quantitatively predicting chemistry with ML methods Integrating deep neural networks and symbolic inference for organic reactivity prediction Graph-to-graph translation for generating optimized and synthetically feasible molecules ACCELERATING DRUG DISCOVERY THROUGH DESIGN-MAKE-TEST-ANALYZE (DMTA) AND ADDITIONAL COMPUTATIONAL METHODS Torx: a single web-based platform to manage drug discovery chemistry A unified informatics platform to manage data from DNA encoded libraries (DEL) On the automation of de-novo molecular design and chemical synthesis planning: a case study on SARS-CoV-2 Data-driven algorithms for experiment planning in chemistry and drug discovery A DEL data analysis platform for the identification of diverse chemical series in drug discovery Predicting pKa using a combination of quantum and machine learning methods NATURAL PRODUCTS AND FOOD INFORMATICS Collecting and standardizing natural products: the COCONUT project SistematX, a free web portal for the management of secondary metabolites NP navigator: a new look at the natural product chemical space Navigating the known natural products chemical space Exploring microbial and plant natural products in the MAP4 chemical space Most common functional groups occurring in natural products: A cheminformatics analysis ENABLING FAIR PUBLICATION, EXCHANGE, AND REUSE OF CHEMISTRY DATA FAIR crystallographic data and services: bridging academia and industry WATCHING THE WATCHPERSON: ETHICS AND PEER REVIEW What is the role of preprints in peer review? APPENDIX ONE. POSTERS RSC-CICAG: chemical information across the pond REFERENCES

			Chemical Information and Computation 2021, Number One. Online 261st ACS National Meeting and Exposition April 5-16, 2021. INTRODUCTION NEWS AND NEW PRODUCTS PEOPLE AMERICAN CHEMICAL SOCIETY ACS Publications Chemical Abstracts Service (CAS) BENEVOLENTAI BIOSOLVEIT BIOVIA CAMBRIDGE CRYSTALLOGRAPHIC DATA CENTRE (CCDC) CERTARA CHEMAXON CHEMBL CHEMICAL.AI CHEMOTARGETS CHEMRXIV CLARIVATE ANALYTICS Corporate Derwent Web of Science Group Cortellis COLLABORATIVE DRUG DISCOVERY COMINNEX CRESSET CROSSREF DEEPMATTER DIGITAL SCIENCE DISCNGINE DOTMATICS EDELWEISS CONNECT ELSEVIER Corporate, ScienceDirect and Scopus SciBite Reaxys PharmaPendium QUOSA EVOTEC EXSCIENTIA FIZ KARLSRUHE AND STN INTERNATIONAL ICHEMLABS IDBS INCHI TRUST INSILICO MEDICINE INSITRO INSTEM JOHN WILEY & SONS KNIME KUDOS LHASA LIMITED LINGUAMATICS MCULE MOLECULE.ONE MOLSOFT NEXTMOVE SOFTWARE OPENEYE SCIENTIFIC SOFTWARE OPTIBRIUM PERKINELMER INFORMATICS PHARMACELERA PISTOIA ALLIANCE PUBCHEM Q-CHEM ROYAL SOCIETY OF CHEMISTRY SCHRÖDINGER SCIENCEOPEN SCILLIGENCE SIMULATIONS PLUS SOSEI HEPTARES SPRINGER NATURE STRATEOS SYGNATURE DISCOVERY TAYLOR & FRANCIS THALESNANO THE EDGE SOFTWARE CONSULTANCY THERAPEUTIC DATA COMMONS THIEME CHEMISTRY TECHNICAL PROGRAM MACHINE LEARNING AND AI FOR ORGANIC CHEMISTRY Mapping the property space of monodentate organophosphorus ligands for catalysis Data-driven design of synthesizable molecules and unprecedented reactions Data science-driven autonomous reaction optimization Predicting C-N cross-coupling yields from literature data: lessons from a machine learning study Accelerating chemical research through the digitization of high-throughput experimentation data and the application of data science Learning from literature-extracted synthesis actions for organic synthesis Chemical reaction prediction with hybrid graph-SMILES transformers MACHINE LEARNING AND AI TECHNIQUES IN DRUG DISCOVERY Using reduced graphs to cultivate lead optimization series Automation of building reliable models AI MEETS CHEMINFORMATICS Prediction of allosteric sites through ensembled learning Translating the molecules: adapting neural machine translation to predict IUPAC names from a chemical identifier Transformer-based neural networks capture organic chemistry grammar from unsupervised learning of chemical reactions Learning from a million structures: data mining, machine learning, Al, and the Cambridge Structural Database INNOVATIONS IN OPEN DATA EXCHANGE AND INFORMATION DISSEMINATION Innovations in preprints. (FAIR principles and preprints: challenges and opportunities) A tale of two societies: open access in chemistry and the differing strategies of the ACS and the RSC Machine and human together: how Al can empower editors and publishers to achieve quality at scale Advancing the accuracy of open chemical information with CAS Common Chemistry Pharos: an open data resource for examining target, disease and ligand interactions Synergy through integration of data sources FRAMING FAIR First steps made toward a national research data infrastructure for chemistry in Germany Implementing FAIR data principles at American Chemical Society publications Progress toward developing an IUPAC FAIR standard for spectroscopic data description and management CAS Common Chemistry and the value of community collaboration for chemical informatics CULTIVATING GOOD DATA PRACTICES AMONG CHEMISTS There is no "one data practice to rule them all" Can a structural database help to cultivate good data practices? New frontier in lab data management: getting instrument data into an electronic notebook APPENDIX ONE. POSTERS RSC-CICAG: chemical information across the pond REFERENCES

			Chemical Information and Computation 2020, Number Two. Virtual 260th ACS National Meeting and Exposition August 17-20, 2020, INTRODUCTION NEWS AND NEW PRODUCTS PEOPLE AMERICAN CHEMICAL SOCIETY ACS Publications Chemical Abstracts Service (CAS) BENEVOLENT AI BIOSOLVEIT CAMBRIDGE CRYSTALLOGRAPHIC DATA CENTRE (CCDC) CERTARA CHEMAXON CHEMDIV CHEMOTARGETS CLARIVATE ANALYTICS Corporate Derwent Web of Science Group Cortellis EndNote COLLABORATIVE DRUG DISCOVERY CRESSET CROSSREF DEEPMATTER DIGITAL SCIENCE DOTMATICS EDELWEISS CONNECT ELSEVIER Corporate, ScienceDirect and Scopus SciBite Reaxys PharmaPendium EVOTEC EXSCIENTIA FIZ KARLSRUHE AND STN INTERNATIONAL ICHEMLABS IDBS INCHI TRUST INFOCHEM INSITRO INSTEM INTEGRATED CHEMISTRY DESIGN JOHN WILEY & SONS KNIME KUDOS LHASA LIMITED LINGUAMATICS MCULE MOLECULAR CONNECTIONS MOLSOFT NEXTMOVE SOFTWARE ONTOCHEM OPENEYE SCIENTIFIC SOFTWARE OPTIBRIUM ORCID OXFORD DRUG DESIGN PERKINELMER INFORMATICS PHARMACELERA PISTOIA ALLIANCE PUBCHEM Q-CHEM ROYAL SOCIETY OF CHEMISTRY SCHRÖDINGER SCIENCEOPEN SCILLIGENCE SIMULATIONS PLUS SPRINGER NATURE SYGNATURE DISCOVERY TAYLOR & FRANCIS THIEME CHEMISTRY TECHNICAL PROGRAM MACHINE LEARNING AND ARTIFICIAL INTELLIGENCE IN COMPUTATIONAL CHEMISTRY Quantum descriptors, real-time predictions, and applications to reaction planning Synthetic feasibility and de novo molecular generation and optimization Performance and scope of similarity-based and machine learning approaches for predicting the macromolecular targets of small molecules ChEMU shared task: chemical entity recognition and event extraction of chemical reactions from patents AI AND ADVANCED COMPUTATIONAL MODELS TO SOLVE HARD PROBLEMS BioHarmony across semantic drug discovery data streams REACTION PREDICTION AND SYNTHESIS PLANNING Predicting reaction sequences: deep neural networks and Reaxys databases Combining artificial intelligence with structured high quality data in chemistry, delivering outstanding predictive chemistry applications Chemistry puppeteer: enhancing the diversity of retrosynthetic predictions Data preparation for reaction prediction: the quest for "AI-ready" data Reaction transformers for fingerprints, classification and atom-mapping Evolutionary computing strategies and feedback control for directed execution and optimization of chemical reactions SAVI à la carte: moving toward molecules on demand by AI. The development of the Smarts and Logic In Chemistry (SLICE) language Retrosynthetic software for practicing chemists: novel and efficient in silico pathway design validated at the bench Molecule-Edit Graph Attention Network: modeling retrosynthesis prediction as a sequence of edits Computer-aided synthesis planning and ASKCOS Overcoming conflicts and dilemmas in computer-aided synthesis design Comprehensive search for compounds and chemical reactions in Big Query MAKING CHEMISTRY FAIRER Advancing FAIR: moving toward the Internet of FAIR data and services FAIR IUPAC: advancing pure and applied chemistry worldwide PubChem COVID-19 response: opportunities and challenges in delivering timely research data GO-FAIR chemistry implementation network (ChIN) MOVING CHEMISTRY FROM THE LAB INTO THE OPEN Publishing crystal structure data: keeping up with the times Is WebAssembly the future of visualizing molecules in the browser? Integration of chemistry with everything else TECHNICAL PROGRAM APPENDIX ONE. POSTERS Chemists' data needs for machine learning research in academia Insights into therapeutic fusion protein R&D from an analysis of the CAS databases REFERENCES

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