CHEMICAL INFORMATION AND COMPUTATION

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2018, NUMBER TWO 256th ACS National Meeting, Boston, MA, Fall, 2018

2018, NUMBER ONE, 255th ACS National Meeting, New Orleans, LA, Spring, 2018

2017, NUMBER TWO, 254th ACS National Meeting, Washington, DC, Fall, 2017

2017, NUMBER ONE, 253rd ACS National Meeting, San Francisco, CA, Spring, 2017

2016, NUMBER TWO, 252nd ACS National Meeting, Philadelphia, PA, Fall, 2016

2016, NUMBER ONE, 251st ACS National Meeting, San Diego, CA, Spring, 2016


			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

			CHEMICAL INFORMATION AND COMPUTATION 2017 NUMBER TWO; 254th ACS NATIONAL MEETING AND EXPOSITION, WASHINGTON, DC, AUGUST 20-24, 2017 INTRODUCTION NEWS AND NEW PRODUCTS PEOPLE ACCESS INNOVATIONS ACD/LABS AMERICAN CHEMICAL SOCIETY ACS Publications Chemical Abstracts Service (CAS) BIOSOLVEIT BIOVIA CAMBRIDGE CRYSTALLOGRAPHIC DATA CENTRE (CCDC) CERTARA CHARLES RIVER LABORATORIES CHEMAXON CHEMDIV CLARIVATE ANALYTICS COLLABORATIVE DRUG DISCOVERY COSMOLOGIC CRESSET CROSSREF DIGITAL SCIENCE DISCNGINE DOTMATICS ELSEVIER Reaxys ScienceDirect Scopus and CiteScore SSRN: ChemRN Cell Press EPA NATIONAL CENTER FOR COMPUTATIONAL TOXICOLOGY EVOTEC FIZ KARLSRUHE AND STN INTERNATIONAL ICHEMLABS IDBS INCHI TRUST INFOCHEM INTEGRATED CHEMISTRY DESIGN JOHN WILEY & SONS KNIME KUDOS LHASA LIMITED LINGUAMATICS MEDCHEMICA MOLECULAR CONNECTIONS MOLECULAR MATERIALS INFORMATICS MOLSOFT MONOCL NEXTMOVE SOFTWARE NUMERATE OPENEYE SCIENTIFIC SOFTWARE OPENTOX OPTIBRIUM ORCID OXFORD DRUG DESIGN PERKINELMER INFORMATICS PISTOIA ALLIANCE PUBCHEM Q-CHEM ROYAL SOCIETY OF CHEMISTRY SCHRÖDINGER SCIENCEOPEN SCILLIGENCE SILICON THERAPEUTICS SIMULATIONS PLUS SPECS SPRINGER NATURE SYGNATURE DISCOVERY TAYLOR & FRANCIS GROUP THE EDGE SOFTWARE CONSULTANCY THALESNANO THIEME CHEMISTRY XEMISTRY CINF AND COMP TECHNICAL PROGRAMS WHAT DO SYNTHETIC CHEMISTS WANT FROM THEIR REACTION SYSTEMS? Applying machine learning to synthesis design. Prediction of organic reaction outcomes Retrosynthesis and reaction prediction with deep neural networks International Chemical Identifier for Reactions (RInChI): What is RInChI and how does it revolutionize the handling of reaction databases? Better synthesis for the next molecule Pistachio: search and faceting of large reaction databases Computational approach to the history of chemical reactivity. Exploring the Reaxys database From search tool to research partner. Changing the role of computers in chemical development Supporting synthetic research with SciFindern Renaissance of reaction classification and visualization. History, definition and new use cases ReaxysTree for reactions Analyzing reaction pathways in Reaxys Any electron withdrawing group will do. Introducing specific ambiguity into reaction searches MARKUSH 360. CURRENT AND FUTURE OF GENERIC STRUCTURES IN CHEMICAL PATENT CREATION, SEARCH & ANALYSIS Understanding linguistic Markush expressions in chemical patents Everlasting challenge. Markush indexing, searching and display in modern retrieval systems Advanced Markush technologies. Automatic generation, non-hit visualization and overlap analysis Challenges and successes in machine interpretation of Markush descriptions Challenges in extracting Markush structure data from structure depictions and related text MARPAT: CAS�s database of Markush structures APPENDIX ONE. HERMAN SKOLNIK AWARD SYMPOSIUM 2017. HONORING DAVID WINKLER Introduction Approaching reality: simulating electronic devices Applications of machine learning to materials and chemical property prediction A nanoinformatics platform for environmental impact assessment of manufactured nanomaterials Accurate and interpretable nano-QSAR models from genetic programming-based decision tree construction approaches Self-organizing neural networks in chemistry Understudied proteins. Time to shift the paradigm Sparse QSAR modeling methods for therapeutic and regenerative medicine Conclusion APPENDIX TWO. POSTER Merck AcceSSible InVentory (MASSIV): in silico synthesis guided by chemical transforms obtained through bootstrapping reaction databases. REFERENCES

			CHEMICAL INFORMATION AND COMPUTATION 2017 NUMBER ONE; 253rd ACS NATIONAL MEETING AND EXPOSITION, SAN FRANCISCO, CA, APRIL 2-6, 2017 INTRODUCTION NEWS AND NEW PRODUCTS PEOPLE ACCESS INNOVATIONS ACD/LABS AMERICAN CHEMICAL SOCIETY ACS Publications Chemical Abstracts Service (CAS) BIOSOLVEIT BIOVIA CAMBRIDGE CRYSTALLOGRAPHIC DATA CENTRE (CCDC) CERTARA CHARLES RIVER LABORATORIES CHEMATICA CHEMAXON CHEMBL CHEMDIV CHEMICAL COMPUTING GROUP CLARIVATE ANALYTICS COLLABORATIVE DRUG DISCOVERY COMPCHEM SOLUTIONS CORE INFORMATICS COSMOLOGIC CRESSET DIGITAL SCIENCE DOTMATICS ELSEVIER Corporate Reaxys ScienceDirect Scopus and CiteScore SSRN: BioRN PharmaPendium EPA NATIONAL CENTER FOR COMPUTATIONAL TOXICOLOGY EVOTEC FIZ KARLSRUHE AND STN INTERNATIONAL ICHEMLABS IDBS INCHI TRUST INFOCHEM JOHN WILEY & SONS KNIME KUDOS LHASA LIMITED LINGUAMATICS MOLSOFT MONOCL NEXTMOVE SOFTWARE NUMERATE OPENEYE SCIENTIFIC SOFTWARE OPEN PHACTS OPTIBRIUM ORCID PERKINELMER INFORMATICS PISTOIA ALLIANCE PROUS INSTITUE Q-CHEM ROYAL SOCIETY OF CHEMISTRY SCHR�DINGER SCIENCEOPEN SCILLIGENCE SILICON THERAPEUTICS SIMULATIONS PLUS SPRINGER NATURE SYGNATURE DISCOVERY TAYLOR & FRANCIS GROUP THALESNANO THE EDGE SOFTWARE CONSULTANCY THIEME CHEMISTRY CINF AND COMP TECHNICAL PROGRAMS SHOULD I MOVE MY COMPUTATIONAL CHEMISTRY OR INFORMATICS TOOLS TO THE CLOUD? Computational and data sciences in the cloud. To be or not to be Lessons learned in using �cloud big compute� to transform computational chemistry research Getting our heads into the cloud: GSK experiences using cloud computing for structure based drug design Practical lessons learned on a long and winding road to the cloud �Design Anywhere�. A mobile app for drug design Accelerating discovery in the cloud. A cohesive workflow for the virtual screening and refinement of computationally-intensive libraries Cloud first strategy that accelerates informatics and computations in drug discovery High performance and/or cloud computing for free energy prediction using molecular dynamics simulations? Lessons learned in developing and delivering a secure, multi-tenant environment for drug discovery R&D informatics What's with all this GPU-accelerated cloud computing stuff? Cloud is the only place for computational chemistry. Why this is a once-in-a-lifetime opportunity for the field to leap forward Enhancing internal computational capabilities with the cloud Steps to getting science in the cloud at Merck Deploying large-scale binding-affinity calculations to the cloud Virtual screening in the cloud with Pharmit Research informatics. Get ready for the cloud! TEXT MINING AND NATURAL LANGUAGE PROCESSING FOR CHEMICAL INFORMATION: FROM DOCUMENTS TO KNOWLEDGE Making the old new again: modern technology provides access to historical chemical information Evolution of SciFinder to meet the changing needs for scientific information The addition of chemical search capabilities to PATENTSCOPE: turning a full-text search system into a chemistry database PUBLIC-PRIVATE PARTNERSHIPS. FOSTERING DRUG DISCOVERY AND DATA SHARING CCDC: a public-private research partnership PubChem�s literature and patent information for drug discovery Selection of cross-docking candidates and comparison of evaluation metrics in Continuous Evaluation of Ligand Pose Prediction (CELPP) Synthetically accessible virtual inventory (SAVI) Extracting and exploiting medicinal chemistry ADMET knowledge automatically from public and large pharma data THE USE OF SCIENTIFIC INFORMATION IN IP-RELATED MATTERS Your next breakthrough starts here. CAS content and solutions foster discovery and innovation THE LATEST ADVANCES FROM CAS The latest advances from CAS: SciFinderⁿ LINKS TO SUMMARIES OF OTHER CINF SYMPOSIA MISCELLANEOUS PAPERS FROM OTHER MEETINGS Using data science techniques to put molecules in context Chemical structure representation of inorganic salts and mixtures of gases APPENDIX ONE. POSTER Similarity implicated exploration of the fragment galaxy APPENDIX TWO. POSTER Estimating Predictive Uncertainty for Artificial Neural Net Ensembles APPENDIX THREE. CHEMAXON US USER MEETING, SAN FRANCISCO, APRIL 10-11, 2017 INTRODUCTION CHEMICAL CALCULATIONS AND DRAWING Structure and reaction querying in Reaxys Predicting off-target toxicities DATA MANAGEMENT ChemAxon solutions Consultancy use cases BIOMOLECULES Biomolecules in R&D informatics A chemical workbench for biopolymers Managing the process of biologics registration BACK END: STORE AND SEARCH JChem engines The PostgreSQL cartridge at Dart Neuroscience Migrating the eMolecules chemical search engine to ChemAxon MadFast similarity search PARTNER SESSION CONCLUSION APPENDIX FOUR, CHEMAXON EUROPEAN USER MEETING, BUDAPEST, MAY 9-11, 2017 CONTENTS INTRODUCTION KEYNOTE ADDRESS Data for drugs CHEMICAL DRAWING, CALCULATIONS AND DESIGN Marvin JS in Discngine Decision Marvin JS at the University of Chemistry and Technology, Prague An integrated testing strategy for skin sensitization assessment Does a 3D shape based method differ from a molecular descriptor based similarity method in its ability to predict biological activity? MarvinLive at Sprint Bioscience PLATFORM AND BACK END TOOLS ChemAxon@Merck. Migration to ChemAxon technology. Our way into a new world REGISTRATION AND MANAGEMENT OF CHEMICAL AND BIOLOGICAL DATA Biology and chemistry in E-WorkBook European Lead Factory Web portal From library design to compound delivery Development of compounds targeting resistant cancer DATA EXTRACTION AND CURATION Fast access to chemical data with ChemCurator ChemAxon integration within Orbit Intellectual Property Business Intelligence (IPBI) PARTNER SESSION CHEMAXON UPDATE CONCLUSION

			CHEMICAL INFORMATION AND COMPUTATION 2016 NUMBER TWO; 252nd ACS NATIONAL MEETING AND EXPOSITION PHILADELPHIA, PA, AUGUST 21-25, 2016 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 CLARIVATE ANALYTICS COLLABORATIVE DRUG DISCOVERY COMPCHEM SOLUTIONS CORE INFORMATICS COSMOLOGIC CRESSET CROSSREF DIGITAL SCIENCE DISCNGINE DOTMATICS ELSEVIER Corporate Elsevier R&D Solutions Elsevier Research Platforms Elsevier Research Intelligence EPA NATIONAL CENTER FOR COMPUTATIONAL TOXICOLOGY EVOTEC FIZ KARLSRUHE AND STN INTERNATIONAL ICHEMLABS IDBS INFOCHEM INTEGRATED CHEMISTRY DESIGN INTE:LIGAND IO INFORMATICS JOHN WILEY & SONS KNIME KUDOS LHASA LIMITED LINGUAMATICS MOLECULAR MATERIALS INFORMATICS MOLSOFT MONOCL NEXTMOVE SOFTWARE OPENEYE SCIENTIFIC SOFTWARE OPEN PHACTS OPTIBRIUM ORCID PERKINELMER INFORMATICS PISTOIA ALLIANCE PUBCHEM Q-CHEM ROYAL SOCIETY OF CHEMISTRY SCHR�DINGER SCIENCEOPEN SCILLIGENCE SIMULATIONS PLUS SPRINGER NATURE SYGNATURE DISCOVERY TAYLOR & FRANCIS GROUP THE EDGE SOFTWARE CONSULTANCY THIEME CHEMISTRY THOMSON REUTERS CINF AND COMP TECHNICAL PROGRAMS SHARING PHARMACEUTICAL INDUSTRY DATA: OUTLOOK AND OPPORTUNITIES New momentum in pre- and post-competitive pharma data sharing; getting the right data to drive the science Data sharing and beyond. Lessons learned from the life sciences industry ChEMBL database. Experiences as a data broker D3R. �Leveraging� datasets to drive progress in protein-ligand modeling for computer-aided drug design Rapid, accurate and reproducible binding affinity calculation for drug discovery. A retrospective analysis of the Pfizer Pan-Trk Program Developing a community resource for the understudied kinome Advancing quantitative biophysical predictions. What can be gained from industry-academic data sharing? Beyond data sharing. Using real-world data for teaching real-world computational workflows and for benchmarking new methods EFFECTIVELY HARNESSING THE WORLD�S LITERATURE TO INFORM RATIONAL COMPOUND DESIGN Harnessing the world�s literature to provide a crystallographic perspective on compound design: federated pharmacophore searching as an example GOSTAR and ChEMBL comparison; commercial versus open chemogenomics databases Exploring available compound data with the Open PHACTS discovery platform and KNIME NDEx, the Network Data Exchange: a resource for biological networks with application in informed compound design Extracting and exploiting medicinal chemistry ADMET knowledge automatically from public and large pharma data Extracting knowledge from large in vitro metabolic stability datasets using matched molecular pair analysis (MMPA) Gravitational waves shaking the chemical universe: virtual chemistry 2.0 Network analytics of structured and unstructured data: an evolutionary solution Integrative data science, semantics, knowledge graphs, and evidence paths in the service of molecular discovery BRINGING CHEMINFORMATICS INTO THE COLLEGE CHEMISTRY CLASSROOM Learning to find the right information. A survey of chemistry information literacy in the undergraduate classroom Co-developing chemical information management and laboratory safety skills MISCELLANEOUS PAPERS FROM OTHER MEETINGS Artificial intelligence is the future of drug discovery The addition of chemical search capabilities to PATENTSCOPE: turning a full-text search system into a chemistry database �Beyond China�. Who are the rising stars in patent information? Examining funding data to predict the future of research APPENDIX ONE. HERMAN SKOLNIK AWARD SYMPOSIUM 2016. HONORING STEPHEN BRYANT AND EVAN BOLTON Introduction Developing databases and standards in chemistry Two decades of open chemical data at the Developmental Therapeutics Program (DTP) at the National Cancer Institute (NCI) Using InChI to manage data Open chemistry resources provided by the NCI computer-aided drug design (CADD) group Evolution of open chemical information Open chemical information at the European Bioinformatics Institute History and the future of tools and software components for working with public chemistry data PubChem a resource for cognitive computing SPL and openFDA resources of open substance data Building a network of interoperable and independently produced linked and open biomedical data Chemical structure representation in PubChem iRAMP and PubChem: of the people, for the people Open chemical information: where now and how? Conclusion References APPENDIX TWO. SQUONK COMPUTATIONAL NOTEBOOK

			CHEMICAL INFORMATION AND COMPUTATION 2016 NUMBER ONE; 251st ACS NATIONAL MEETING AND EXPOSITION, SAN DIEGO, CA, MARCH 13-17, 2016 INTRODUCTION NEWS AND NEW PRODUCTS PEOPLE ACCESS INNOVATIONS ACD/LABS AMERICAN CHEMICAL SOCIETY ACS Publications Chemical Abstracts Service (CAS) BIOSOLVEIT BIOVIA CAMBRIDGE CRYSTALLOGRAPHIC DATA CENTRE (CCDC) CERTARA CHEMAXON CHEMBL CHEMDIV CHEMICAL COMPUTING GROUP COLLABORATIVE DRUG DISCOVERY COMPCHEM SOLUTIONS CORE INFORMATICS COSMOLOGIC CRESSET DEEP WEB TECHNOLOGIES DIGITAL SCIENCE DISCNGINE DOTMATICS ELSEVIER Corporate Reaxys ScienceDirect Elsevier Research Intelligence Pathway Studio Cell Press Mendeley EPA NATIONAL CENTER FOR COMPUTATIONAL TOXICOLOGY EVOTEC EXPERT SYSTEM FIZ KARLSRUHE AND STN INTERNATIONAL ICHEMLABS IDBS INFOCHEM INTEGRATED CHEMISTRY DESIGN IUCR JOURNALS JOHN WILEY & SONS KNIME KUDOS LHASA LIMITED LINGUAMATICS MOLECULAR MATERIALS INFORMATICS MOLSOFT MONOCL NCI CADD GROUP CACTUS NCI GENOMIC DATA COMMONS NEXT MOVE SOFTWARE OPENEYE SCIENTIFIC SOFTWARE OPEN PHACTS OPTIBRIUM ORCID PERKINELMER INFORMATICS PISTOIA ALLIANCE PROQUEST PROUS INSTITUTE PUBCHEM AND NCBI Q-CHEM SCHR�DINGER SCIENCEOPEN SCILLIGENCE SIMULATIONS PLUS SPECS SPRINGER NATURE SYGNATURE DISCOVERY TAYLOR & FRANCIS GROUP THIEME CHEMISTRY THOMSON REUTERS CINF AND COMP TECHNICAL PROGRAMS LINKING BIG DATA WITH CHEMISTRY: DATABASES CONNECTING GENOMICS, BIOLOGICAL PATHWAYS AND TARGETS TO CHEMISTRY Connecting 3D chemical data with biological information PubChem BioAssay: link chemical research to GenBank and beyond Predicting adverse drug events using literature-based pathway analysis Competitive intelligence workbench: getting access to information for decision making Combining semantic triples across domains to identify new and novel relationships and knowledge GLOBAL INITIATIVES IN RESEARCH DATA MANAGEMENT AND DISCOVERY Open data is not enough: a look at the Research Data Alliance Responses to the data revolution: CODATA on policy, data science, and capacity building Moving research forward with persistent identifiers and services Discoverability and reusability of FAIR chemistry research data as a key outcome of registering persistent identifiers and standardized metadata with DataCite Surveying and tracking the biomedical data landscape Data Observation Network for Earth: earth and environmental science data management and discovery California Digital Library: advancing the digital transition of scholarly information PubChem BioAssay: a decade�s practice for managing chemistry research data Data infrastructural design for informing critical evaluation Community-driven disciplinary data repositories: a case study ICSU World Data System: trusted data services for global science STRENDA and MIRAGE: examples of community-based data reporting standardization initiatives Standardizing the description of nanomaterials: the CODATA uniform description system Scientific units in the electronic age Authoring tools to automate data sharing in scientific publishing Facilitating the inclusion of analytical raw data in the submission and review process Crystallography: a domain exemplar for chemistry data management Are data management solutions developed for commercial organizations suitable for academic research? Data sharing in life sciences R&D: pre-competitive collaboration through the Pistoia Alliance The Royal Society of Chemistry and the data publication landscape Digital IUPAC: the need for global representation of chemistry and chemical information in the digital age DIG chemistry: establishing a research data interest group to address the many faces of chemical data management CHEMISTRY, DATA AND THE SEMANTIC WEB: AN IMPORTANT TRIPLE TO ADVANCE SCIENCE Combined structure and reaction retrieval in scientific content. What satisfied users in the past and what they demand for the future Helping people navigate the changing seas of scientific information APPENDIX ONE. CHEMAXON EUROPEAN ANNUAL MEETING, MAY 2016 INTRODUCTION CHEMICAL DATA EXTRACTION Questel partners with ChemAxon Development of ChemAnalyser, a novel, large-scale patent search engine "Leveraging" the value of the contents of documents: Plexus for agile dissemination of text- and data-mining results DATA CAPTURE, STORAGE AND SEARCH IN THE BACK-END Handling large volumes of chemical data in a scalable way and on a tight budget with the PostgreSQL database and the JChem PostgreSQL Cartridge Fast similarity searching: making the virtual real BioScity: interfacing Biomolecule Toolkit with lab reality CREATE AND DESIGN IN A COLLABORATIVE ENVIRONMENT IDBS and ChemAxon: a 1:1 stoichiometry Roaming though natural products space with JChem and KNIME Marvin Live to facilitate structure-based drug design ChemAxon tools at Gedeon Richter Using Plexus Design to create chemical space for structure-based drug design DATA MANAGEMENT, CHARACTERISATION, ANALYSIS AND REPORT Instant JChem as a basis to construct a customised database to store biological activity data Instant JChem in virtual high throughput screening and commercial compound selection Rollout of Plexus Connect at GSK: a brief history and update CHEMAXON PRESENTATIONS PARTNER SESSION CONCLUSION

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