CHEMICAL INFORMATION AND COMPUTATION

2025, NUMBER ONE ACS National Meeting, San Diego, Spring, 2025

2024, NUMBER TWO ACS National Meeting, Denver, Fall, 2024

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

Click here for past reports (2019-2021)


			CHEMICAL INFORMATION AND COMPUTATION 2025 NUMBER ONE; ACS NATIONAL MEETINGS San Diego, California, March 23-27, 2025 INTRODUCTION NEWS AND NEW PRODUCTS PEOPLE AND MISCELLANEOUS NEWS ACCESS INNOVATIONS ACD/LABS ACTYON DISCOVERY AMERICAN CHEMICAL SOCIETY ACS Publications Chemical Abstracts Service (CAS) BIOSOLVEIT BIOVIA CAMBRIDGE CRYSTALLOGRAPHIC DATA CENTRE (CCDC) CERTARA Chemaxon CHEMAI CHEMBL CHEMOTARGETS CHEMPASS CLARIVATE Intellectual Property Academia and Government Life Sciences and Healthcare ProQuest EndNote COLLABORATIVE DRUG DISCOVERY CRESSET DIGITAL SCIENCE DISCNGINE DOTMATICS ELSEVIER Corporate, ScienceDirect and Scopus Embase People EMOLECULES ENAMINE EVOTEC FIZ KARLSRUHE ICHEMLABS IDBS INCHI TRUST INSILICO MEDICINE INSTEM JOHN WILEY & SONS KNIME KUDOS LHASA LIMITED MEDCHEMICA MERCK DIGITAL CHEMISTRY SOLUTIONS MOLECULAR CONNECTIONS MOLECULE.ONE MOLSOFT NEXTMOVE SOFTWARE NXERA PHARMA OPENEYE, CADENCE MOLECULAR SCIENCES OPTIBRIUM OXFORD DRUG DESIGN PHARMACELERA PISTOIA ALLIANCE POSTERA PUBCHEM RECURSION PHARMACEUTICALS REVVITY ROYAL SOCIETY OF CHEMISTRY SCHRÖDINGER SCIENCEOPEN SIMULATIONS PLUS SPRINGER NATURE SYGNATURE DISCOVERY TAYLOR & FRANCIS THIEME CHEMISTRY X-CHEM TECHNICAL PROGRAM EVALUATING AI-POWERED TOOLS FOR LEARNING AND RESEARCH IN CHEMISTRY FROM END USER PERSPECTIVES Accelerating novel and complex molecule synthesis with machine-learning-enabled reaction informatics, retrosynthesis, and condition optimization Implementing AI in drug discovery: a practical perspective MACHINE LEARNING FOR MOLECULAR SIMULATION AND DESIGN: METHODS Transforming discovery with insights from deep learning imputation: supporting better decisions with limited data MACHINE LEARNING AND AI FOR ORGANIC CHEMISTRY Stereoselectivity in retrosynthesis AI-powered chemical knowledge mining: extracting insights from diverse documentation for accelerated discovery CLOUD DATABASES AND SCREENING FOR VIRTUAL DRUG DISCOVERY Cloud computing to identify the most promising compounds efficiently in ultralarge chemical spaces for in silico hit discovery Covalent chemical space docking: assessment of the potential for novel covalent inhibitors from ultralarge chemical spaces DIVISION OF CHEMICAL EDUCATION DIVISION SYMPOSIUM. BEST PRACTICES FOR THE IMPLEMENTATION AND USE OF ARTIFICIAL INTELLIGENCE IN CHEMISTRY EDUCATION RESEARCH AND PRACTICE Using predictive retrosynthesis in chemical education REFERENCES APPENDIX ONE. POSTERS Addressing the lack of data in preclinical drug discovery with DNA encoded libraries, machine learning, and open science COCONUT 2.0: a comprehensive improved open database for natural products research Cheminformatics microservice: an open-source solution facilitating access to diverse cheminformatics toolkits Comprehensive evaluation of biochemical databases in drug discovery: insights from a crowd-reviewed analysis Using ontologies to make bioassay protocols machine readable

			CHEMICAL INFORMATION AND COMPUTATION 2024 NUMBER TWO; ACS NATIONAL MEETING DENVER, AUGUST 18-22, 2024 INTRODUCTION NEWS AND NEW PRODUCTS PEOPLE AND MISCELLANEOUS NEWS ACD/LABS ACTYON DISCOVERY AMERICAN CHEMICAL SOCIETY ACS Publications Chemical Abstracts Service (CAS) BENEVOLENTAI BIOSOLVEIT BIOVIA CAMBRIDGE CRYSTALLOGRAPHIC DATA CENTRE (CCDC) CERTARA CHARLES RIVER LABORATORIES CHEMAXON CHEMBL CHEMICAL AI CHEMICAL COMPUTING GROUP CLARIVATE Intellectual Property Academia and Government Life Sciences and Healthcare ProQuest People COLLABORATIVE DRUG DISCOVERY CRESSET DEEPMATTER (REBRANDED CHEMAI) DIGITAL SCIENCE DOTMATICS ELSEVIER Corporate, ScienceDirect and Scopus Reaxys PharmaPendium EVOTEC EXSCIENTIA FIZ KARLSRUHE ICHEMLABS IDBS INCHI TRUST INSILICO MEDICINE INSTEM JOHN WILEY & SONS KNIME KUDOS LHASA LIMITED MOLECULE.ONE MOLSOFT NEXTMOVE SOFTWARE NXERA PHARMA OPENEYE, CADENCE MOLECULAR SCIENCES OPTIBRIUM OXFORD DRUG DESIGN PISTOIA ALLIANCE POSTERA PUBCHEM RECURSION PHARMACEUTICALS REVVITY ROYAL SOCIETY OF CHEMISTRY SCHRÖDINGER SCIENCEOPEN SIMULATIONS PLUS SPRINGER NATURE SYGNATURE DISCOVERY TAYLOR & FRANCIS THIEME CHEMISTRY X-CHEM TECHNICAL PROGRAM MACHINE LEARNING & AI FOR ORGANIC CHEMISTRY Exploring recent advances in transformer architectures for enhanced chemical reaction prediction Every atom counts: predicting sites of reaction based on chemistry within two bonds SMachine learning models for yield predictions of the Biginelli reaction Ideation and evaluation of novel multicomponent reactivities via mechanistic network analysis and automation Integrating machine learning and large language models to advance exploration of electrochemical reactions Toward automated reassignment of NMR spectra Integrated platform for leveraging data and machine learning to accelerate early drug discovery Enabling starting material-oriented strategies in computer-aided synthesis planning with a bidirectional search algorithm OPEN-SOURCE CHEMINFORMATICS RESOURCES Making reaction data machine-actionable with the Open Reaction Database ASKCOS: an open-source, microservice-based web app for automatic and interactive synthesis planning RDCanon: a Python package for canonicalizing the order of tokens in SMARTS queries COCONUT 2.0: a comprehensive overhaul and curation of the collection of open natural products database EXPLORING THE IMPACT OF CHATGPT AND LARGE LANGUAGE MODELS IN CHEMINFORMATICS/h3> Introduction to ChatGPT and large language models for chemists HERMAN SKOLNIK AWARD SYMPOSIUM HONORING ALEXANDRE VARNEK HERMAN SKOLNIK AWARD SYMPOSIUM Condensed graph of reaction: a universal approach to reaction informatics and modeling Cheminformatics in green: sustainable energy and agriculture Use of deep learning for screening ultra-large chemical libraries. The identification of LRRK2 WDR inhibitors from 4 billion compounds Toward next generation pharmacophore modeling for compound profiling: concepts and applications Expanding and exploring the chemical space and multiverse of food chemicals and natural products Digitalization of chemical research brought about by the research transformation (RX) cycle Cheminformatics tools as an integrated part for creating new products and compound catalogs by CRO and chemical suppliers Chemical language models for molecular design De novo drug design in the artificial intelligence era Acceleration of traditional cheminformatics tasks with recent AI and ML technologies: SALSA, SmallSA, and HIDDEN GEM From chemical space visualization to strategic planning: leveraging chemography in drug discovery at Eli Lilly Innovations at the interface: exploring Alexandre Varnek’s pioneering contributions to cheminformatics and artificial intelligence in chemistry From geography to chemography and back Conclusion REFERENCES FIVE POSTERS

			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

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