CHEMICAL INFORMATION AND COMPUTATION

Back to current reports (2020 to date)

2019, NUMBER TWO 258th ACS National Meeting, San Diego, CA, Fall, 2019

2019, NUMBER ONE 257th ACS National Meeting, Orlando, FL, Spring, 2019

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


			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

			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 SCHRÖDINGER 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

This page last updated on 9 July 2023.