CHEMICAL INFORMATION AND COMPUTATION

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

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			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

			Chemical Information and Computation 2020, Number One. 259th ACS National Meeting and Exposition Philadelphia, CA, March 22-26, 2020, and miscellaneous other meetings INTRODUCTION NEWS AND NEW PRODUCTS PEOPLE ACCESS INNOVATIONS AMERICAN CHEMICAL SOCIETY ACS Publications Chemical Abstracts Service (CAS) BENEVOLENT AI BIO-RAD LABORATORIES BIOSOLVEIT BIOVIA CAMBRIDGE CRYSTALLOGRAPHIC DATA CENTRE (CCDC) CERTARA CHEMAXON CHEMBL CHEMDIV CHEMOTARGETS CLARIVATE ANALYTICS Corporate Derwent Web of Science Group Cortellis COLLABORATIVE DRUG DISCOVERY CRESSET CROSSREF DEEPMATTER DIGITAL SCIENCE DISCNGINE DOTMATICS EDELWEISS CONNECT ELSEVIER Corporate, ScienceDirect and Scopus Reaxys Chemtiva PharmaPendium EVOTEC EXSCIENTIA FIZ KARLSRUHE AND STN INTERNATIONAL ICHEMLABS INCHI TRUST INFOCHEM INNOSTUDIO INSITRO JOHN WILEY & SONS KNIME KUDOS LEADSCOPE LHASA LIMITED LINGUAMATICS MOLECULAR CONNECTIONS MOLECULE.ONE MOLSOFT NEXTMOVE SOFTWARE ONTOCHEM OPENEYE SCIENTIFIC SOFTWARE OPTIBRIUM ORCID PERKINELMER INFORMATICS PHARMACELERA PISTOIA ALLIANCE POSTERA PUBCHEM Q-CHEM RESEARCH SOLUTIONS ROYAL SOCIETY OF CHEMISTRY SCHRÖDINGER SCIENCEOPEN SCILLIGENCE SIMULATIONS PLUS SPRINGER NATURE STRATEOS SYGNATURE DISCOVERY TAYLOR & FRANCIS THE EDGE SOFTWARE CONSULTANCY THIEME CHEMISTRY COMP TECHNICAL PROGRAM EMERGING TECHNOLOGIES IN COMPUTATIONAL CHEMISTRY Efficient Bayesian sampling of molecular conformers: understanding torsional correlations and entropy effects DRUG DESIGN Minding the gap. Data science up-skilling in discovery chemistry at GSK CINF TECHNICAL PROGRAM AI MEETS CHEMINFORMATICS Using chemical ontologies to create molecular prediction systems for any molecular property MACHINE LEARNING IN DRUG DISCOVERY LigandNet: compilation of ligand-based models for predicting ligand bioactivities DATA EXCHANGE AND INTEGRATION AMONG OPEN CHEMICAL INFORMATION RESOURCES Curating ChemSpider: challenges in chemical data management CURRENT STATE OF FAIR CHEMISTRY DATA U.K. physical science data-science service: FAIR resource for chemistry in the United Kingdom OTHER PRESENTATIONS ARTIFICIAL INTELLIGENCE AND AUGMENTED INTELLIGENCE FOR AUTOMATED INVESTIGATIONS FOR SCIENTIFIC DISCOVERY (AI3SD) CONFERENCE, WINCHESTER, NOVEMBER 2019 The automation of science: Robot Scientists for chemistry and biology PISTOIA ALLIANCE WEBINAR Automated molecular design and the BRADSHAW platform ACCELERATING CHEMICAL DESIGN AND SYNTHESIS USING ARTIFICIAL INTELLIGENCE. RESEARCH INSTITUTES OF SWEDEN (RISE) VIRTUAL OPEN WORKSHOP, MAY 29, 2020 Molecular de novo design and synthesis prediction GDB and the chemical space Why, where and when machine learning works in predictive toxicology, and when it does not Molecular descriptors for organic reactions Pitfalls when applying machine learning to chemistry APPENDIX ONE. AI3 SCIENCE DISCOVERY NETWORK, DIAL-A-MOLECULE NETWORK, AND DIRECTED ASSEMBLY NETWORK: AI FOR REACTION OUTCOME AND SYNTHETIC ROUTE PREDICTION CONFERENCE Welcome and introduction Computer-assisted design of complex organic syntheses, 50 years on Gathering molecules: representations and machine learning with minimal data Introduction to ML and structured matrix methods for learning outliers Applying AI to retrosynthesis in the wilderness Reproducibility in chemistry Accurate excited states calculations on near term quantum computers Making sense of predicted routes: the use of data as evidence for predictions in SciFinder What is the importance of false reactions for efficient data-driven retrosynthetic analysis? Combining artificial intelligence with structured high quality data in chemistry: delivering outstanding predictive chemistry applications Intelligence from data: towards prediction in organometallic catalysis Chemistry ontologies and artificial intelligence UDM: a community-driven data format for the exchange of comprehensive reaction information Retrosynthesis via machine learning From mechanisms to reaction selectivity Reaction prediction in process chemistry with hybrid mechanistic and machine learning models Automated mining of a database of 9.3 million reactions from the patent literature, and its application to synthesis planning The semantic laboratory ASKCOS: data-driven chemical synthesis Integrating AI with robust automated chemistry: AI-driven route design and automated reaction and route validation A nondeterministic Chemputer for running chemical programs Data-driven exploration of the catalytic reductive amination reaction Machine-assisted flow chemistry for organic synthesis Encoding solvents and product outcomes to improve reaction prediction systems Evolutionary computing strategies and feedback control for directed execution and optimization of chemical reactions Computational design via metal-driven self-assembly: from molecular building blocks to emerging functional materials Predictive models for assessing conditions of hydrogenation reactions Retrosynthetic software for practicing chemists: novel and efficient in silico pathway design validated at the bench Conclusion APPENDIX TWO. CHEMINFO STORIES 2020: CHEMAXON USER MEETING TRANSFORMED INTRODUCTION CHEMAXON ROADMAP AND PRODUCT PORTFOLIO Overview and roadmap Portfolio presentation Rule-based search AWS Lambdas are cool Trainable models Library Enumeration and the future of Reactor and Plexus Design Marvin, the next generation of chemical drawing cHemTS ENTERPRISE CHEMISTRY BACKEND OJChem engines Migration of a central compound management system to state-of-the-art technology Using ChemAxon tools to automate Nimbus� SDfile curation Navigating massive virtual (and real) libraries CHEMICAL DATA ON YOUR DESKTOP JChem for Office and Instant JChem A shared Instant JChem database to improve the drug discovery workflow DESIGNING NEW MOLECULES Exploring activity cliffs using graph databases Marvin Live: the collaborative design platform at UCB WORKSHOP ON DESIGN HUB CAPTURE, RETRIEVE, AND ANALYZE CHEMICAL DATA ChemAxon Synergy. Research data management in the cloud A new approach to an ELN for the chemical enterprise and ChemAxon solutions for its chemical functionality ChemLocator introduction Use of ChemAxon Marvin JS and JChem library to support the development of a new web application for iPPI-DB Chemicalize Professional. Hosted services and web components to enhance cheminformatics on your own website Compliance Checker goes hosted PARTNER SESSION INTELLECTUAL PROPERTY (IP) AND MARKUSH TECHNOLOGY Cheminformatics and IP See intellectual property differently. The power of using visualized IP strategy and intelligence to guide molecular research and drug discovery IncoPat together with ChemAxon: your partners on the road of innovation CONCLUSION APPENDIX THREE. POSTERS CINF POSTER SESSION Undefined stereochemistry in ChemSpider: application of machine learning COMP POSTERS Assessing conformer energies: machine learning versus conventional quantum chemistry BOKEI: Bayesian optimization using knowledge of correlated torsions and expected improvement for conformer generation REFERENCE

			Chemical Information and Computation 2019, Number Two. 258th ACS National Meeting and Exposition San Diego, CA, August 25-29, 2019 INTRODUCTION NEWS AND NEW PRODUCTS PEOPLE ACCESS INNOVATIONS ACD/LABS AMERICAN CHEMICAL SOCIETY ACS Publications Chemical Abstracts Service (CAS) ANDREW DALKE SCIENTIFIC BENEVOLENT AI BIO-RAD LABORATORIES BIOSOLVEIT CAMBRIDGE CRYSTALLOGRAPHIC DATA CENTRE (CCDC) CERTARA CHEMAXON CHEMBL CHEMDIV CHEMICAL COMPUTING GROUP CLARIVATE ANALYTICS Corporate Derwent Web of Science Group Cortellis COLLABORATIVE DRUG DISCOVERY CRESSET CROSSREF DEEPMATTER DIGITAL SCIENCE DISCNGINE DOTMATICS EDELWEISS CONNECT ELSEVIER Corporate and ScienceDirect Reaxys PharmaPendium EVOTEC EXSCIENTIA FIZ KARLSRUHE AND STN INTERNATIONAL ICHEMLABS IDBS INCHI TRUST INFOCHEM JOHN WILEY & SONS KNIME KUDOS LHASA LIMITED MOLECULAR CONNECTIONS NEXTMOVE SOFTWARE NUMERATE ONTOCHEM OPENEYE SCIENTIFIC SOFTWARE OPTIBRIUM ORCID OXFORD DRUG DESIGN PERKINELMER INFORMATICS PHARMACELERA PISTOIA ALLIANCE RESEARCH ORGANIZATION REGISTRY COMMUNITY ROYAL SOCIETY OF CHEMISTRY SCHRÖDINGER SCIENCEOPEN SCILLIGENCE SIMULATIONS PLUS SPRINGER NATURE SYGNATURE DISCOVERY TAYLOR & FRANCIS THALESNANO THIEME CHEMISTRY CINF AND COMP TECHNICAL PROGRAMS ARTIFICIAL INTELLIGENCE IN ORGANIC SYNTHESIS (ORGN) Machine learning for organic chemistry reaction prediction and retrosynthesis Toward AI-based synthesis at scale Synthia (Chematica) retrosynthetic software for practicing chemists: novel and efficient in silico pathway design validated at the bench TEXT MINING AND NATURAL LANGUAGE PROCESSING FOR CHEMICAL INFORMATION. FROM DOCUMENTS TO KNOWLEDGE Abstract recommendation system: beyond word-level representations Current challenges in text-mining for chemical information MolVec, an open source library for chemical structure recognition Automatic identification of relevant chemical compounds from patents Augmenting manual curation of chemical patent information in the Derwent World Patents Index The journey continues: addition of French, Russian, Chinese, Korean, and Japanese patents to PATENTSCOPE ChemSearch Automating chemical structure and inhibition data extraction from patents: text-mining approach BioAssay Express: creating and exploiting assay metadata Building fast, robust, and reliable prediction models using very large biological datasets CHALLENGES AND OPPORTUNITIES IN CHEMICAL REPRESENTATION UDM: enabling exchange of comprehensive reaction information GOOGLE PATENTS, GOOGLE BIGQUERY, AND SCIWALKER What�s new with scientific content in Google Patents? Google BigQuery for analysis of scientific datasets SciWalker. Comprehensive ontology-based chemical search APPENDIX ONE. HERMAN SKOLNIK AWARD SYMPOSIUM 2019 HONORING KIMITO FUNATSU HERMAN SKOLNIK AWARD SYMPOSIUM 2019 HONORING KIMITO FUNATSU Introduction Monitoring progress in lead optimization Electronic-structure informatics using 3D descriptors of molecules Fast evaluation of potential synthesis routes using DFT calculations on the basis of Transition State Database (TSDB) Development using materials informatics in Japanese companies Prediction and control of a vacuum deposition process by a data-driven method Designing synthesizable, bioactive compounds with chemistry-savvy machine intelligence Activity landscape and its application to molecular design Data-driven drug discovery and medical treatment by machine learning Integrated cheminformatics and bioinformatics data science Development of data-driven chemistry in chemistry and chemical engineering Conclusion APPENDIX TWO. CCDC SYMPOSIUM. ONE MILLION CRYSTAL STRUCTURES: A WEALTH OF STRUCTURAL CHEMISTRY KNOWLEDGE. Introduction One million crystal structures in the CSD: cause for celebration, cause for consideration "Leveraging" the CSD's one million structures in course-based undergraduate research experience Use of the Cambridge Structural Database in the undergraduate chemistry curriculum Examining research data through a crystal lens: teaching students about primary data, data representation, and data management using crystal structure databases Materials genome approach to functional materials discovery using the CSD Building a collection of metal�organic frameworks in the Cambridge Structural Database for materials discovery Improved crystal structure determination from powder diffraction data using the Cambridge Structural Database system A million opportunities: using the CSD to design color changing molecular switches Pervasive approximate symmetry in P1 and high-Z' organic crystals: implications for crystal nucleation One million crystal structures: one million disappearing polymorphs waiting to happen? What the Cambridge Structural Database tells us about hydrates Energetics of cocrystal formation: informing prediction through combining the database with large scale simulations and machine learning Using knowledge-based tools to evaluate solid-form design and risk assessment What did the CSD ever do for drug discovery? Improved structure-based drug design with one million small molecule crystal structures Insights from CSD crystallographic data applied to drug discovery What fragment hit to follow and how? Using hotspots to prioritize chemistry resources Traversing interoperability: drug development harnessing the CSD and PDB Semantic representation of CIF files: mining crystal structures in the CSD Learning from a database of a million crystalline materials From structure to crystallization and manufacturing: journey in applications of the CSD New frontiers beyond one million: new horizons for structural chemistry APPENDIX THREE. POSTERS WINNER OF THE CINF SCHOLARSHIP FOR SCIENTIFIC EXCELLENCE Systematic pipeline for automated structure-based molecular design: beyond the static picture of hepatic organic anion transporting polypeptides CCDC POSTER Flexible searching of small molecule and protein structural data with the CSD Python API toolkit CHEMAXON POSTERS Shrinking the haystack: an overarching search in chemical databases CRESSET POSTERS Automated assessment of binding affinity via free energy perturbation MEDCHEMICA POSTER Accelerating lead optimization with active learning by exploiting MMPA based ADMET knowledge with regression forest potency modelsbr> REFERENCES

			Chemical Information and Computation 2019, Number One. 257th ACS National Meeting and Exposition Orlando, FL, March 31 � April 4, 2019 INTRODUCTION NEWS AND NEW PRODUCTS PEOPLE ACCESS INNOVATIONS ACD/LABS AMERICAN CHEMICAL SOCIETY ACS Publications Chemical Abstracts Service (CAS) BENEVOLENT AI BIOSOLVEIT CAMBRIDGE CRYSTALLOGRAPHIC DATA CENTRE (CCDC) CERTARA CHEMAXON CHEMBL CHEMICAL COMPUTING GROUP CLARIVATE ANALYTICS COLLABORATIVE DRUG DISCOVERY CRESSET CROSSREF DIGITAL SCIENCE DISCNGINE DOTMATICS EDELWEISS CONNECT ELSEVIER Corporate and ScienceDirect Reaxys Scopus Mendeley EPA AGGREGATED COMPUTATIONAL TOXICOLOGY ONLINE RESOURCE (ACTOR) EVOTEC EXSCIENTIA FIZ KARLSRUHE AND STN INTERNATIONAL ICHEMLABS IDBS INFOCHEM JOHN WILEY & SONS KNIME KUDOS LHASA LIMITED LINGUAMATICS MOLSOFT NEXTMOVE SOFTWARE NUMERATE OPENEYE SCIENTIFIC SOFTWARE OPTIBRIUM OXFORD DRUG DESIGN PERKINELMER INFORMATICS PHARMACELERA PISTOIA ALLIANCE PUBCHEM ROYAL SOCIETY OF CHEMISTRY SCHRÖDINGER SCIENCEOPEN SCILLIGENCE SILICON THERAPEUTICS SIMULATIONS PLUS SPRINGER NATURE SYGNATURE DISCOVERY THALESNANO THIEME CHEMISTRY CINF AND COMP TECHNICAL PROGRAMS DRUG DISCOVERY: INFORMATICS APPROACHES Analysis of billions of Synthetically Accessible Virtual Inventory (SAVI) compounds as to their drug potential Drug repurposing is a common phenomenon: bibliometric and cheminformatics evidence based on PubMed data Kinase inhibitor selectivity data analysis SuCOS: a pharmacophoric-shape overlap metric for comparing binding modes DEEP LEARNING Prediction of chemical reactivity with a graph-convolutional neural network model Multitask prediction of site selectivity in aromatic C-H functionalization reactions Molecular Transformer for chemical reaction prediction and uncertainty estimation Imputing compound activities based on sparse and noisy data MACHINE LEARNING IN CHEMISTRY Mindfulness and care of the foundation of AI WEB-BASED CHEMINFORMATICS PLATFORMS Cheminformatics tools and applications on the web: challenges, examples, and the future Exploring an expanded chemical universe using ChemMaps.com SynSpace: a user-friendly web- and cloud-based design platform to expand synthetically enabled scaffold and lead analogue space for medicinal chemistry and AI-assisted drug discovery Exploring chemical space at gdb.unibe.ch ProteinsPlus and SMARTSPlus: two web applications for the modeling and cheminformatics community ZINC15.docking.org: over 1.5 billion compounds you can search and buy; 550 million lead-like you can dock Chembench: a publicly-accessible, integrated cheminformatics portal MOEsaic: the application of matched molecular pair analysis to SAR exploration Arena360. An integrated informatics solution for drug discovery Delivering computational chemistry to cheminformatics: collaborative drug discovery with LiveDesign PARTNERING UP IN THE NEW FRONTIER: LIBRARIES AND EXTERNAL PARTNERS WORKING TOGETHER 30 years of Reaxys. Chemical information for the chemists MISCELLANEOUS Reporting crystal structure data: recent insights Probes & Drugs portal: an interactive, open data approach for chemical biology REFERENCES APPENDIX ONE. CHEMAXON EUROPEAN USER MEETING, BUDAPEST, MAY 20-22, 2019 APPENDIX TWO. POSTERS WINNERS OF THE CINF SCHOLARSHIP FOR SCIENTIFIC EXCELLENCE In silico platform as an alternative to animal testing for acute toxicity ASKCOS. Data-driven synthetic route design and validation for small organic molecules Hierarchical H-QSAR modeling method that integrates binary/multiclassification and regression models for predicting acute oral systemic toxicity CHEMAXON POSTERS Design hub for early phase drug discovery CRESSET POSTERS Developing a robust method for automated assessment of binding affinity via FEP PickR: Pick diverse R-groups for library design using 3D electrostatics and shape NEXTMOVE SOFTWARE POSTERS A medicinal chemistry based measure of R-group similarity Improved compound library enhancement using artificial intelligence algorithms from computer chess

			Chemical Information and Computation 2018, Number Two. 256th ACS National Meeting and Exposition Boston, MA, August 19-23, 2018 INTRODUCTION NEWS AND NEW PRODUCTS PEOPLE ACCESS INNOVATIONS ACD/LABS AMERICAN CHEMICAL SOCIETY ACS Publications Chemical Abstracts Service (CAS) BENEVOLENT AI BIOSOLVEIT BIOVIA CAMBRIDGE CRYSTALLOGRAPHIC DATA CENTRE (CCDC) CERTARA CHEMAXON CHEMDIV CLARIVATE ANALYTICS COLLABORATIVE DRUG DISCOVERY COMINNEX COSMOLOGIC CRESSET CROSSREF DIGITAL SCIENCE DOTMATICS DOUGLAS CONNECT ELSEVIER Corporate Artificial intelligence Reaxys ScienceDirect Scopus SSRN Mendeley EPA NATIONAL CENTER FOR COMPUTATIONAL TOXICOLOGY CHEMISTRY DASHBOARD EVOTEC EXSCIENTIA FIZ KARLSRUHE AND STN INTERNATIONAL ICHEMLABS IDBS INCHI TRUST INFOCHEM IO INFORMATICS JOHN WILEY & SONS KNIME KUDOS LHASA LIMITED LINGUAMATICS MEDCHEMICA MELISSA MOLECULAR CONNECTIONS MONOCL NEXTMOVE SOFTWARE OPENEYE SCIENTIFIC SOFTWARE OPTIBRIUM ORCID PERKINELMER INFORMATICS PHARMACELERA PISTOIA ALLIANCE Q-CHEM ROYAL SOCIETY OF CHEMISTRY SCHRÖDINGER SCIENCEOPEN SCILLIGENCE SILICON THERAPEUTICS SIMULATIONS PLUS SPRINGER NATURE SYGNATURE DISCOVERY TAYLOR & FRANCIS GROUP THALESNANO THE EDGE SOFTWARE CONSULTANCY THIEME CHEMISTRY CINF, COMP AND COMSCI TECHNICAL PROGRAMS REVOLUTIONIZING CHEMISTRY WITH ARTIFICIAL INTELLIGENCE. AI FOR SMALL MOLECULES AND ORGANIC REACTIONS "Found in Translation". A deeper analysis of neural machine translation models for chemical reaction prediction REACTION ANALYTICS Brief history of reaction analytics Automatic discovery and enumeration of new tactical combinations Retrosynthetic software for practicing chemists: novel and efficient in silico pathway design validated at the bench Learning to plan chemical syntheses Exploring the use of conditional generative adversarial networks (cGAN) to analyze chemical reactions via electron density fields Machine learning and continuous flow. Detection and correction of flow-incompatible reaction conditions Predicting reaction conditions for computer-generated SAVI reactions by machine learning from reaction databases Using machine learning to recommend suitable conditions for organic reactions Analyzing matched molecular pair transformations in drug discovery projects as a function of time and molecular environment Regioselectivity: an application of expert systems and ontologies to chemical (named) reaction analysis Representing organic reactions through InChI differences ACS COMMITTEE ON SCIENCE (COMSCI) SYMPOSIUM. DEFENSE ADVANCED RESEARCH PROJECTS AGENCY (DARPA) MAKE-IT PROGRAM: AUTOMATING SMALL MOLECULE ROUTE DESIGN, OPTIMIZATION AND SYNTHESIS SynRoute, synthetic route planning software that combines rapid search and machine learning Edited (short) abstracts of the talks in this symposium MOVE AWAY FROM THE LAMPOST AND FIND DRUGGABLE TARGETS Open targets: an innovative public-private partnership to deliver more sustainable target selection for drug discovery Computational methods help find chemical matter to uncover novel biology DATA TO DECISIONS Mining clinical trials information using text mining and cheminformatics technologies Accelerating problem solving and decision making in medicinal chemistry through visualization REPORTING AND REPRODUCIBILITY OF CHEMISTRY RESEARCH DATA Reaction networks analysis for algorithmic process development International chemical identifier for reactions (RInChI): the key to managing reaction databases effectively De facto standard or a free-for-all? A benchmark for reading SMILES Blockchain for research PUBLISHING CHEMICAL DATA Open data in chemistry. The fast track to scientific content SynOne. The use of an expert-defined, chemical compound class taxonomy to map organic synthesis articles from the chemistry literature REFERENCES APPENDIX ONE. HERMAN SKOLNIK AWARD SYMPOSIUM HONORING GISBERT SCHNEIDER. DE NOVO DESIGN APPENDIX TWO. POSTERS WINNERS OF CINF SCHOLARSHIP FOR SCIENTIFIC EXCELLENCE Molecular modeling of differential ERK1/2-ligand dynamic interactions Symmetry and chirality analysis of substituted ferrocenes Data integration and scaffold analysis reveal important structural motifs for ligand selectivity among hepatic organic anion transporting polypeptides CHEMAXON POSTERS Chemical intelligence that makes hidden knowledge effortlessly reachable Compound design process - to a better start Finding answers from chemical space extremely fast. Moving beyond the limit of recognition Chemicalize - cheminformatics in the cloud Sprouting out new ideas from knowledge ground

			CHEMICAL INFORMATION AND COMPUTATION 2018 NUMBER ONE; 255th ACS NATIONAL MEETING AND EXPOSITION, NEW ORLEANS, LA, MARCH 18-22, 2018 INTRODUCTION NEWS AND NEW PRODUCTS PEOPLE Access Innovations ACD/Labs American Chemical Society ACS Publications Chemical Abstracts Service (CAS) Bio-Rad Laboratories Informatics Division BioSolveIT BIOVIA Cambridge Crystallographic Data Centre (CCDC) Certara Charles River Laboratories ChemAxon ChEMBL ChemDiv Chemical Computing Group ChemPass Clarivate Analytics Collaborative Drug Discovery ComInnex CompChem Solutions Core Informatics COSMOlogic Cresset Crossref Digital Science Discngine Dotmatics Elsevier Reaxys ScienceDirect Scopus and CiteScore SSRN Mendeley The Hive EPA National Center for Computational Toxicology Chemistry Dashboard Evotec FIZ Karlsruhe and STN International iChemLabs InChI Trust InfoChem John Wiley & Sons KNIME Kudos Lhasa Limited Linguamatics Molecular Connections Molecular Materials Informatics Monocl NextMove Software Numerate OpenEye Scientific Software OpenTox Optibrium PerkinElmer Informatics Pharmacelera Pistoia Alliance PubChem Q-Chem Royal Society of Chemistry Schrödinger ScienceOpen Scilligence Silicon Therapeutics Simulations Plus Springer Nature Taylor & Francis Group ThalesNano The Edge Software Consultancy Thieme Chemistry CINF AND COMP TECHNICAL PROGRAMS Drug Discovery: Cheminformatics Approaches Synthetically Accessible Virtual Inventory (SAVI). Next version; toward more needles and less haystack BioTransformer. An accurate, freely available tool for predicting small molecule metabolism. Applications in drug discovery Making virtual REAL. Synthetically feasible compounds and their exploration in docking screens Deep learning approaches for detecting high-throughput screening false positives. Drug Design: QSAR and Docking Hydrophobic similarity between molecules. Application to three-dimensional molecular overlays with PharmScreen Enhance Discovery: Share Chemical Structures Deposit chemical structures into PubChem, a public data repository Supporting the community to share chemical structures ChemAxon�s chemical structure file formats for better data storage and search NCI/CADD cactus web server: tool for connecting chemical structures Workflows and Cheminformatics Diamond, XChem and CCP-CompMedChem: creating user-focused tools and workflows for structure-based drug design How can you access PubChem programmatically? Interactive and reproducible data analysis with the open-source KNIME Analytics Platform Using Python to streamline access to the Cambridge Structural Database through new workflows Parallel, heterogeneous workflows on the cloud with Floe Quality data to quality models Automating matched molecular pair analysis of bioactivity and solubility data Reaction and chemistry data blendings Information Legacy of Eugene Garfield: from the Chicken Coop to the World Wide Web Eugene Garfield: the man and his legacy From the Index Chemicus Registry System to SciFinder and beyond Eugene Garfield: the father of chemical text mining and artificial intelligence (AI) in cheminformatics Eugene Garfield�s legacy and its impact on the culture of research Beyond citations. What are new ways to assess content that will extend the assessment toolbox? Novel research and its scientific and technological impact Clarivate Analytics. Building on the Garfield legacy with Web of Science Appendix One. ChemAxon European User Meeting, Budapest, March 20-22, 2018 Introduction Dealing with New Molecules Marvin Live deployed at Boehringer Ingelheim Preclinical data management. From RS3 to ChemAxon compound registration Screener - Compound Registration - Mosaic use case Keynote Talk Driving efficiency and innovation in R&D World of Macromolecules HELM-driven tools for peptide-based drug design using the ChemAxon Biomolecule Toolkit Macromolecules in E-Workbook Creating and Searching Structures Scientific data management platform for specialty chemicals R&D Integrating ChemAxon software in an inventory and ELN ChemAxon�s technology in Reaxys Rhea, a curated knowledgebase of biochemical reactions Chemical Data Management Getting the best out of the JChem PostgreSQL cartridge How to use IJC as a lab notebook Software tools in the academic HTS workflow A user experience of ChemAxon software at GSK JChem for Office goes online Knowledge Extraction ChemAxon�s naming technology to accelerate extraction of chemical information from unstructured data Patent application management using ChemCurator and Marvin Live at Sprint Bioscience ChemAxon�s technology integration for efficient patent searches and intellectual property (IP) landscape analyses Partner Session Conclusion APPENDIX TWO. POSTERS Winners of CINF Scholarship for Scientific Excellence BioTransformer. A tool for small molecule metabolism prediction and metabolite identification. Designing CDK2 inhibitors using the molecular chimera approach Triangulation of repurposing candidates for orphan disease NextMove Software Poster Can we agree on the structure represented by a SMILES string? ChemAxon Posters Finding answers from chemical space extremely fast Japanese and Chinese support for Chemicalize Cresset Posters Can I make this into a macrocycle? Effective methods for fragment growing, joining and cyclization Rapid and accessible in silico macrocycle design: application to BRD4 Selectivity profiles in Activity Atlas Adding pharmacophores to shape and electrostatics: too much of a good thing? Deciphering kinase SAR using electrostatics References

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