CHEMICAL INFORMATION AND COMPUTATION

2009, NUMBER ONE, 237TH ACS National Meeting, Salt Lake City, Utah, Spring, 2009

2008, NUMBER TWO, 236TH ACS National Meeting, Philadelphia, PA, Fall, 2008

2008, NUMBER ONE, 235TH ACS National Meeting, New Orleans, LA, Spring, 2008

2007, NUMBER TWO, 234TH ACS National Meeting, Boston, MA, Fall, 2007

2007, NUMBER ONE, 233RD ACS National Meeting, Chicago, Il, Spring, 2007

Click here for past reports (2003-2006)


			CHEMICAL INFORMATION AND COMPUTATION 2009, NUMBER ONE 237th ACS National Meeting and Exposition Salt Lake City, Utah, March 22-26, 2009 INTRODUCTION NEWS AND NEW PRODUCTS PEOPLE ABACALAB ACCELRYS ADVANCED CHEMISTRY DEVELOPMENT (ACD/LABS) AKOS GMBH AMERICAN CHEMICAL SOCIETY ACS Publications Chemical Abstracts Service (CAS) ARGENTA DISCOVERY AUREUS PHARMA BIOFOCUS DPI BIOMED CENTRAL AND OPEN ACCESS BIOSOLVEIT BIOWISDOM CAMBRIDGE CRYSTALLOGRAPHIC DATA CENTRE (CCDC) CAMBRIDGESOFT CORPORATION CHEMAXON CHEMDIV CHEMICAL COMPUTING GROUP (CCG) CHEMISTRY CENTRAL CHEMNAVIGATOR CHEMSPIDER COLLABORATIVE DRUG DISCOVERY CRESSET BIOMOLECULAR DISCOVERY CYPROTEX DEEP WEB TECHNOLOGIES DELTASOFT DOTMATICS EIDOGEN-SERTANTY ELSEVIER EVOLVUS FIZ CHEMIE BERLIN FIZ KARLSRUHE AND STN INTERNATIONAL IDBS INFOCHEM INFORMA, TAYLOR & FRANCIS, CRC PRESS INFORMATION WORLD REVIEW INFORSENSE IO INFORMATICS JOHN WILEY & SONS KNOVEL CORPORATION LEADSCOPE LINGUAMATICS MICROSOFT MOLECULAR CONNECTIONS MOLECULAR NETWORKS MOLEGRO MOLSOFT NATURE PUBLISHING GROUP NCI/CADD GROUP NIH TRND PROGRAMME PATERRA PROQUEST PYTHON PRESCRIPTION (PYRX) Q-CHEM QUESTEL ROYAL SOCIETY OF CHEMISTRY (RSC) SCHRÖDINGER SCITOPIA.ORG SIMBIOSYS SIMULATIONS PLUS SPRINGER SCIENCE+BUSINESS MEDIA SUNSET MOLECULAR DISCOVERY SYMYX SOFTWARE SYNAPTIC SCIENCE THALESNANO THE EDGE SOFTWARE CONSULTANCY THIEME PUBLISHING GROUP THOMSON REUTERS TIBCO SPOTFIRE TRIPOS INTERNATIONAL WORLDWIDESCIENCE.ORG CINF AND COMP TECHNICAL PROGRAMMES THE ADOPTION AND USE OF THE IUPAC INCHI/INCHIKEY The history, evolution, and adoption of the IUPAC InChI/InChIKey Going a mile InChI by InChI. Enabling online chemistry at ChemSpider Development and use of a molecular structure ontology Project Prospect and the InChI InChI as a publishing application Use and utility of InChI in PubChem InChIKeys as standard global identifiers in chemistry web services Chemical journal publishing in an online world InChI/InChIKey versus NCI/CADD Identifiers. A comparison LIBRARY DESIGN, SEARCH METHODS AND APPLICATIONS OF FRAGMENT-BASED DRUG DESIGN Fragment library design. What have we learned so far? De novo design using reaction vectors. Application to library design Virtual screening for fragment-based drug discovery Reagent-based fragment space for hit generation Design and application of fragment libraries for protein crystallography ADAPTIVE SCORING FUNCTIONS At what point does docking morph into 3D QSAR? DRUG DISCOVERY Accurate prediction of logD and hERG liability by pharmacophore fingerprint QSAR (pFPQSAR) for drug discovery in GSK GENERAL Text mining for chemistry and building a public platform for document markup Extending the scope of journal articles. Certifying and publishing experimental data Ontologies for nanotechnology Pistoia Alliance. Emerging cross pharma collaboration Development of test systems for pharmacophore elucidation Cleaning up chemistry for the pharma industry. Delivering a flexible platform for interrogating the FDA DailyMed website OPEN MEETINGS OF THE ACS COMMITTEES ON CAS AND ACS PUBLICATIONS PRESENTATIONS SPONSORED BY ELSEVIER A synthetic chemist's first impressions of Reaxys Medicinal chemistry today. Challenges aplenty

			CHEMICAL INFORMATION AND COMPUTATION 2008, NUMBER TWO 236th ACS National Meeting and Exposition Philadelphia, PA, August 17-21, 2008 INTRODUCTION NEWS AND NEW PRODUCTS PEOPLE ABACALAB ACCELRYS ACS PUBLICATIONS AND CHEMICAL ABSTRACTS SERVICE (CAS) ADVANCED CHEMISTRY DEVELOPMENT (ACD/LABS) AKOS GMBH ASSAY DEPOT AUREUS PHARMA BIOFOCUS DPI BIOMED CENTRAL BIOMOLTECH BIO-RAD LABORATORIES, INFORMATICS DIVISION BIOSOLVEIT BIOWISDOM CAMBRIDGE CRYSTALLOGRAPHIC DATA CENTRE (CCDC) CAMBRIDGESOFT CORPORATION CHEMAXON CHEMBRIDGE CHEMDIV CHEMICAL COMPUTING GROUP (CCG) CHEMISTRY CENTRAL CHEMNAVIGATOR CITESEERX CHEMSPIDER COLLABORATIVE DRUG DISCOVERY CYPROTEX DEEP WEB TECHNOLOGIES DELTASOFT DOTMATICS ELSEVIER FIZ CHEMIE BERLIN FIZ KARLSRUHE AND STN INTERNATIONAL IDBS INFOCHEM INFORMA, TAYLOR & FRANCIS, CRC PRESS INFORSENSE INHIBOX IO INFORMATICS JOHN WILEY & SONS KNOVEL CORPORATION LABORATREE LEADSCOPE LINGUAMATICS MICROSOFT CHEM4WORD PROJECT MINER3D MOLECULAR CONNECTIONS MOLECULAR NETWORKS MOLEGRO NATURE PUBLISHING GROUP NIH ROADMAP OPEN EYE SCIENTIFIC SOFTWARE PROQUEST QUESTEL ROYAL SOCIETY OF CHEMISTRY (RSC) SCHRÖDINGER SCIENCE.GOV SCIWIT SIMBIOSYS SIMULATIONS PLUS SPRINGER SCIENCE+BUSINESS MEDIA SUNSET MOLECULAR DISCOVERY SYMYX SOFTWARE SYNAPTIC SCIENCE TEMIS THALESNANO THE EDGE SOFTWARE CONSULTANCY THIEME PUBLISHING GROUP THOMSON REUTERS TIBCO SPOTFIRE TRIPOS INTERNATIONAL UK PUBMED CENTRAL WOLTERS KLUWER HEALTH CINF AND COMP TECHNICAL PROGRAMMES HERMAN SKOLNIK AWARD SYMPOSIUM; AWARDEE GERRY MAGGIORA Game theory and biochemical networks Modelling chemical reactivity in metabolism and degradation reactions Optimised coverage of ring-system and functional-group chemotypic environments in a screening library Techniques for effective integrated access to large compound-oriented drug discovery databases Understanding holistic approaches in molecular similarity analysis 2D- versus 3D-similarity studies in combinatorial and other compound libraries An integrated desktop computing environment for medicinal and computational chemists The similarity-property principle and beyond Fuzzy Set Theory: a tool for soft modelling in chemical and bioinformatics DATA MINING AND TEXT MINING APPROACHES TO DRUG DISCOVERY Accurate and fast virtual screening using 3D pharmacophore queries Hierarchical clustering of chemical structures by maximum common substructures Searching fragment spaces with feature trees Finding drug information in integrated chemistry and life sciences databases: PubChem and DiscoveryGate Using text mining and crowd-sourced curation to build a structure-centric community for chemists Text mining for cheminformatics applications Mining, storage, retrieval: the challenge of integrating cheminformatics with chemical structure recognition in text and images Automated extraction of chemical structures in large text corpora Chemical data mining in documents Optical Structure Recognition Application (OSRA) Introducing CLiDE Pro ADME INFORMATICS. CONVERTING RAW DATA TO USEFUL KNOWLEDGE FOR DRUG DISCOVERY Processing drug discovery raw data collaboratively and openly using Open Notebook Science Can a free access structure-centric community for chemists benefit drug discovery? PREDICTIVE PROPERTIES Effect of ionisation on lipophilicity Enhancements to CAS' predicted properties coverage CINF GENERAL PAPERS A new, automated retrosynthetic search engine: ARChem OPEN MEETINGS OF THE ACS COMMITTEES ON CAS AND ACS PUBLICATIONS POSTERS Working with IUPAC names using ChemAxon tools

			CHEMICAL INFORMATION AND COMPUTATION 2008, NUMBER ONE 235th ACS National Meeting and Exposition New Orleans, LA, April 6-10, 2008 INTRODUCTION NEWS AND NEW PRODUCTS PEOPLE ACCELRYS ACS PUBLICATIONS AND CHEMICAL ABSTRACTS SERVICE (CAS) ADVANCED CHEMISTRY DEVELOPMENT (ACD/LABS) AKOS GMBH ALTORIS (CHEMAPPS) ARGENTA DISCOVERY ARIANA PHARMA ASSAY DEPOT BIOCHEMICAL INFOMETRICS BIOFOCUS DPI BIOMED CENTRAL (OPEN ACCESS NEWS) BIO-RAD LABORATORIES, INFORMATICS DIVISION BIOSOLVEIT BIOWISDOM CAMBRIDGE CRYSTALLOGRAPHIC DATA CENTRE (CCDC) CAMBRIDGESOFT CORPORATION CHEMAXON CHEMDIV CHEMICAL COMPUTING GROUP (CCG) CHEMISTRY CENTRAL CHEMNAVIGATOR CHEMSPIDER COLLABORATIVE DRUG DISCOVERY COSMOLOGIC CRESSET BIOMOLECULAR DISCOVERY CROSSREF CURRENT BIODATA CYPROTEX DAYLIGHT CHEMICAL INFORMATION SYSTEMS DELTASOFT DOTMATICS EIDOGEN-SERTANTY ELSEVIER EMOLECULES FIZ CHEMIE BERLIN FIZ KARLSRUHE AND STN INTERNATIONAL IDBS INFOCHEM INFORSENSE IO INFORMATICS JOHN WILEY & SONS KNOVEL CORPORATION LEADSCOPE LINGUAMATICS MINER3D MOLECULAR CONNECTIONS MOLECULAR NETWORKS MOLEGRO NATURE PUBLISHING GROUP OPEN EYE SCIENTIFIC SOFTWARE PHARMA ALGORITHMS PROQUEST ROYAL SOCIETY OF CHEMISTRY (RSC) SCHRÖDINGER SCIWIT SIMBIOSYS SIMULATIONS PLUS SPRINGER SCIENCE+BUSINESS MEDIA SUNSET MOLECULAR DISCOVERY SYMYX SOFTWARE SYNAPTIC SCIENCE TEMIS THALESNANO THE EDGE SOFTWARE CONSULTANCY THOMSON REUTERS TIBCO SPOTFIRE TREWEREN CONSULTANTS TRIPOS INTERNATIONAL WOLTERS KLUWER HEALTH WORLDWIDESCIENCE.ORG CINF AND COMP TECHNICAL PROGRAMMES PUBLIC CHEMINFORMATICS RESOURCES Carolina ChemBench (C-ChemBench). A web-based cheminformatics expert system for the analysis and prediction of biological screening data ChemSpider. Building a structure-centric community for chemists ChemModLab/ChemSpider: QSAR modelling and model-based searching Roadrunner, a publicly available bioactivity database Cheminformatics in Open Notebook Science CHEMINFORMATICS IMPLICATIONS OF COLLABORATIONS BETWEEN ACADEMIA AND INDUSTRY Can innovation from industry find broader application? Rewards and challenges of academic-industrial collaborations in the area of computational drug discovery Academic-industrial collaboration in chemoinformatics. Experiences from the UK University-industry collaborations: the good, the bad, and the ugly Both sides now: an intimate perspective on collaborations Networking universities of applied science with small and medium size enterprises. New applications of semantic systems Community-based collaborative drug discovery for neglected infectious diseases Experiences with knowledge and data sharing at Lhasa Limited Safe exchange of chemical information: not "safe" enough? Using SemanticEye and FOAF to add value to the scientific collaboration process CHEMINFORMATICS EDUCATION Chemoinformatics: recognition through teaching Graduate training in chemoinformatics at the University of Sheffield Molecular informatics: research and learning Developing a cheminformatics education and teaching centre for the Web 2.0 world Mounting an undergraduate chemoinformatics course with free software Structure-focused pharmacophore models for teaching and exploring protein-ligand interactions Reaction prediction, classification, and retrosynthesis using a rule-based reaction expert system PowerMV: A free resource for viewing and manipulation of SD files CHALLENGES IN STRUCTURE SEARCHING Making 3-D structure searching easier Chemical Structure Lookup Service (CSLS) Analysing large chemical substance answer sets in SciFinder. Techniques for comprehensive retrieval and subsequent exploration OPEN MEETING OF THE ACS COMMITTEES ON CAS AND ACS PUBLICATIONS EVOLVING USE OF CHEMISTRY INFORMATION. A PANEL DISCUSSION

			CHEMICAL INFORMATION AND COMPUTATION 2007, NUMBER TWO 234th ACS National Meeting. Boston, MA, August 19-23, 2007 INTRODUCTION NEWS AND NEW PRODUCTS PEOPLE ABACALAB ACCELRYS ACS PUBLICATIONS AND CHEMICAL ABSTRACTS SERVICE (CAS) ADVANCED CHEMISTRY DEVELOPMENT (ACD/LABS) ARGENTA DISCOVERY AUREUS PHARMA BIOFOCUS DPI BIOMED CENTRAL BIO-RAD LABORATORIES, INFORMATICS DIVISION BIOSOLVEIT BIOTAGE BIOWISDOM CAMBRIDGE CRYSTALLOGRAPHIC DATA CENTRE (CCDC) CAMBRIDGESOFT CORPORATION CEM CORPORATION CHEMAXON CHEMBRIDGE CHEMDIV CHEMICAL COMPUTING GROUP (CCG) CHEMISTRY CENTRAL CHEMNAVIGATOR CHEMOTARGETS CHEMSPIDER COLLABORATIVE DRUG DISCOVERY COSMOLOGIC CRESSET BIOMOLECULAR DISCOVERY CROSSREF CYPROTEX DAYLIGHT CHEMICAL INFORMATION SYSTEMS DIGITAL CHEMISTRY EIDOGEN-SERTANTY ELSEVIER ELSEVIER MDL EMOLECULES FIZ CHEMIE BERLIN FIZ KARLSRUHE AND STN INTERNATIONAL IDBS INFOCHEM INFORMA INFORSENSE INGENTA IO INFORMATICS IUPAC INTERNATIONAL CHEMICAL IDENTIFIER (INCHI) JOHN WILEY & SONS KNOVEL CORPORATION LEADSCOPE LINGUAMATICS MINER3D MOLECULAR CONNECTIONS MOLECULAR NETWORKS MOLEGRO OPEN EYE SCIENTIFIC SOFTWARE PHARMA ALGORITHMS PROUS SCIENCE ROYAL SOCIETY OF CHEMISTRY (RSC) SCHRÖDINGER SIMBIOSYS SIMULATIONS PLUS SPRINGER SCIENCE+BUSINESS MEDIA STRAND LIFE SCIENCES SUNSET MOLECULAR DISCOVERY SYMYX TECHNOLOGIES TEMIS THALESNANO THE EDGE SOFTWARE CONSULTANCY THIEME THOMSON SCIENTIFIC TIBCO SPOTFIRE TRIPOS WOLTERS KLUWER HEALTH CINF AND COMP TECHNICAL PROGRAMMES DRUG REPROFILING Mining the receptorome: a powerful approach for predicting efficacies and side effects of repositioned medications Side effect profile prediction: computational tackling of big pharma's worst nightmare at an early stage Development of high-throughput repurposing technologies Use of integrative pharmacology in drug repositioning GAUDI: an integrated tool for navigating through the small molecule-target protein space Relating protein pharmacology by ligand chemistry Construction of a virtual library of endocrine disruptors for in silico target fishing "Emergency discovery" of novel antimicrobials among known drugs in response to new and re-emerging infectious threats Effective and rapid bioactivity profiling using pharmacophore-based parallel screening Knowledge-based prediction for alternate indications and targets for known drugs HERMAN SKOLNIK AWARD SYMPOSIUM (ROBERT PEARLMAN) Fractal properties of representations of chemical libraries Recent trends in library design: "rational design" revisited Generating diverse and biologically relevant ensembles of ligand conformers: addressing flexible rings using a generalised knowledge-based approach Ligand based virtual screening using BCUT descriptors ChemModLab: a Web-based cheminformatics modelling laboratory CONCORD and early 3D search systems Application of DiverseSolutions (DVS) in the establishment and validation of a target class-directed chemistry space Flexible ligand alignment protocols and their use in de novo design Cheminformatics for computational chemistry and computer-aided molecular discovery GOING WITH THE INFORMATION FLOW: CHEMICAL ABSTRACTS SERVICE 100TH ANNIVERSARY PRESIDENTIAL SYMPOSIUM An impressionistic look at the history of CAS CAS databases: a look back at science through CA and possibly a glimpse to the future The importance of CAS to the world's scientists Chemical Abstracts Service: its role in the history and evolution of scientific information SciFinder: it's part of the R&D process CHEMINFORMATICS TECHNIQUES IN BIOINFORMATICS-RELATED APPLICATIONS Enabling systems biology: automated elucidation of metabolite structures Using reaction mechanism to measure enzyme similarity OPEN MEETING OF THE ACS COMMITTEES ON CAS AND ACS PUBLICATIONS POSTERS Tautomer generation. pK_a based dominance conditions for generating dominant tautomers Combining natural language processing with substructure search for efficient mining of scientific literature

			CHEMICAL INFORMATION AND COMPUTATION 2007, NUMBER ONE 233rd ACS National Meeting. Chicago, Il, March 25-29, 2007 INTRODUCTION NEWS AND NEW PRODUCTS PEOPLE ACCELRYS ACS PUBLICATIONS AND CHEMICAL ABSTRACTS SERVICE (CAS) ADVANCED CHEMISTRY DEVELOPMENT (ACD/LABS) AKOS ARGENTA DISCOVERY AUREUS PHARMA BIOFOCUS DPI BIOMED CENTRAL BIO-RAD LABORATORIES, INFORMATICS DIVISION BIOSOLVEIT BIOTAGE BIOWISDOM CAMBRIDGE CRYSTALLOGRAPHIC DATA CENTRE (CCDC) CAMBRIDGESOFT CORPORATION CEM CORPORATION CEREP CHEMAXON CHEMBRIDGE CHEMDIV CHEMICAL COMPUTING GROUP (CCG) CHEMISTRY CENTRAL CHEMNAVIGATOR CHEMSPIDER CIDRUX PHARMINFORMATICS COLLABORATIVE DRUG DISCOVERY CROSSREF CYPROTEX DAYLIGHT CHEMICAL INFORMATION SYSTEMS DELTASOFT DOTMATICS EIDOGEN-SERTANTY ELSEVIER ELSEVIER MDL FIZ CHEMIE BERLIN FIZ KARLSRUHE AND STN INTERNATIONAL FUJITSU GOLDEN HELIX HYPERCHEM IDBS INFOCHEM INFORMA INFORSENSE INGENTA IO INFORMATICS JOHN WILEY & SONS KNOVEL CORPORATION LEADSCOPE LHASA LIMITED MINER3D MOLECULAR NETWORKS MOLEGRO NATURE NETWORK OPEN EYE SCIENTIFIC SOFTWARE PHARMA ALGORITHMS PROUS SCIENCE QUANTUM PHARMACEUTICALS QUESTEL.ORBIT ROYAL SOCIETY OF CHEMISTRY (RSC) SCHRÖDINGER SCITOPIA.ORG SIGMA-ALDRICH SIMBIOSYS SIMULATIONS PLUS SPOTFIRE SPRINGER SCIENCE+BUSINESS MEDIA STRAND LIFE SCIENCES SYMYX TECHNOLOGIES TEMIS THALES NANOTECHNOLOGY THE EDGE SOFTWARE CONSULTANCY THIEME THOMSON SCIENTIFIC TRIPOS DISCOVERY INFORMATICS VEGA WOLTERS KLUWER HEALTH CINF AND COMP TECHNICAL PROGRAMMES COMPUTER ASSISTED DRUG DESIGN: REMINISCING ABOUT THE FUTURE. A SYMPOSIUM HONOURING YVONNE C. MARTIN Experimental and computational approaches to measuring compound reactivity Drug Guru: a new kind of computational tool for medicinal chemists Pushing the boundaries of 3D-QSAR Outliers in SAR and QSAR: what are the possible sources? Do multi-conformer queries enhance 3D lead hopping? Advances in conformational sampling Bibliometric analysis of chemoinformatics Still searching for the perfect fingerprint Virtual screening for new chemotypes using compound similarity measures Lead-like, drug-like or "pub-like": How different are they? Computer-aided drug design: the next twenty years RATIONAL DRUG DESIGN FEP-guided lead optimisation for anti-HIV agents DE NOVO DESIGN COUPLED TO SYNTHETIC FEASIBILITY BIBuilder: a computational tool for receptor-based de novo design of druglike molecules Fragment-based de novo design ADVANCES IN 3D PHAMACOPHORES AND 3D SEARCHING Surface interaction property based similarity searching with the eHiTS Filter Effect of query structure on specificity for flexible 3D searching ADVANCED MINING AND USE OF LIFE SCIENCE INFORMATION Using text mining software to identify drug, gene, and disease relationships in the literature Descriptive and predictive models for in vitro human cancer cell growth screens Towards linking small molecules to biological processes in RSC publications Applying data mining approaches to further understanding chemical effects on biological systems Pharmaceutically intuitive chemical space visualisation; enabling the discovery of structural relationships and associated biologically relevant properties between substances Mining and visualising the chemical content of large databases CHEMICAL INFORMATION SYMPOSIUM IN HONOUR OF GARY WIGGINS When will the evolution of chemical information on the Internet turn into a revolution? Present and future of informatics in chemistry INFORMATION RESOURCES Effective teaching requires comprehensive reaction databases ChemgaPedia Enzyclopedia: a new electronic visualisation program for teaching and learning organic chemistry USING SOCIAL NETWORKING TOOLS TO TEACH CHEMISTRY Supranational chemistry, wireless and pocket-sized OPEN MEETING OF THE ACS COMMITTEES ON CAS AND ACS PUBLICATIONS POSTERS Maximum common substructure based hierarchical clustering A method for calculating the pK_a values of small and large molecules

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