CHEMICAL INFORMATION AND COMPUTATION

Back to current reports (2009 to date)

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

2006, NUMBER TWO, 232ND ACS National Meeting, San Francisco, CA, Fall, 2006

2006, NUMBER ONE, 231ST ACS National Meeting And Exposition, Atlanta, Georgia, Spring, 2006

2005, NUMBER TWO, 230TH ACS National Meeting And Exposition, Washington DC, Fall, 2005

2005, NUMBER ONE, 229TH ACS National Meeting And Exposition, San Diego, Spring, 2005


			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

			CHEMICAL INFORMATION AND COMPUTATION 2006, NUMBER TWO 232nd ACS National Meeting. San Francisco, CA, September 10-14, 2006 INTRODUCTION NEWS AND NEW PRODUCTS PEOPLE ACCELRYS ACS PUBLICATIONS, CAS AND STN ADVANCED CHEMISTRY DEVELOPMENT (ACD/LABS) ARGENTA DISCOVERY AUREUS PHARMA BIOMED CENTRAL BIO-RAD LABORATORIES, INFORMATICS DIVISION BIOSOLVEIT BIOTAGE BIOWISDOM CAMBRIDGE CRYSTALLOGRAPHIC DATA CENTRE (CCDC) CAMBRIDGESOFT CORPORATION CEREP CHEMAXON CHEMBRIDGE CHEMDIV CHEMICAL COMPUTING GROUP (CCG) CHEMISTRY CENTRAL CHEMNAVIGATOR CIDRUX PHARMINFORMATICS COLLABORATIVE DRUG DISCOVERY COMPUDRUG CROSSREF CYPROTEX DAYLIGHT CHEMICAL INFORMATION SYSTEMS DELTASOFT DIGITAL CHEMISTRY DOTMATICSL EIDOGEN-SERTANTY ELSEVIER ELSEVIER MDL FIZ CHEMIE BERLIN FIZ KARLSRUHE FUJITSU GALAPAGOS IDBS INFOCHEM INFORSENSE INPHARMATICA INTUTE IO INFORMATICS JOHN WILEY & SONS KNOVEL CORPORATION LEADSCOPE LHASA LIMITED MINER3D MOLECULAR NETWORKS MOLEGRO MOLINSPIRATION OPEN EYE SCIENTIFIC SOFTWARE OUTSELL PHARMA ALGORITHMS PROUS SCIENCE QUANTUM PHARMACEUTICALS QUESTEL.ORBIT RESCENTRIS ROYAL SOCIETY OF CHEMISTRY (RSC) SIGMA-ALDRICH SIMBIOSYS SIMULATIONS PLUS SPOTFIRE SPRINGER SCIENCE+BUSINESS MEDIA SYMYX TECHNOLOGIES TAYLOR & FRANCIS TEMIS THE EDGE SOFTWARE CONSULTANCY THIEME THOMSON SCIENTIFIC TRIPOS UK PUBMED CENTRAL VEGA WOLTERS KLUWER HEALTH CINF AND COMP TECHNICAL PROGRAMMES ADVANCES IN VIRTUAL HIGH THROUGHPUT SCREENING Bayesian modelling in Pipeline Pilot. Application to structural analysis of CDK2 inhibitors Virtual ligand screening with eHiTS Advanced HTS data mining using Web service workflows Similarity searching in large virtual chemistry spaces derived from synthetically accessible combinatorial libraries Increasing the speed and accuracy of the virtual screening process Consensus descriptor-subset selection for ensemble QSAR models Neighbour voting: a method to improve confidence in docking poses Evolving reduced graph queries for extracting structure-activity relationships CHALLENGES IN STRUCTURE SEARCHING Structure searching concepts at Chemical Abstracts Service: past, present, and future(?) Weaving tools and techniques to create a tapestry of substance-oriented information from CAS Combining text and structural search in the chemical literature Compound selection and library analysis at Bayer Healthcare AG Substructure searching of Markush structures and its uses A new look at the Merged Markush Service Advances in chemical reaction searching HERMAN SKOLNIK AWARD SYMPOSIUM. FROM QSAR TO VIRTUAL SCREENING Do MedChem rules stand up to validation? Exploiting QSAR models for effective lead optimisation The more things change, the more they stay the same. Issues in data analysis from QSAR to HTS What's a drug designer to do? Identifying the optimal energy window in pharmacophore discovery Recent advances in molecular docking Modelling chemical reactions in drug design Herman Skolnik Award lecture. Why models fail CHEMICAL INFORMATION AND ORGANIC CHEMISTRY. THE ROAD AHEAD ROBIA. Computational analysis of synthetic processes Will computer-aided synthesis design have an impact on organic chemistry? SynSPROUT: virtual synthesis in protein cavities Classification of organic and bio-organic reactions with MOLMAP physicochemical descriptors Following the road step by step: a new reaction database-driven tool for stepwise retrosynthetic analysis Introducing Route Designer v1.0 Libraries and librarians: supporting chemists with information Chemical information instruction and support at ETH Zürich: concept, realisation, and trends Beilstein Chemical Toolkit (BCT). A flexible framework for handling chemical structure drawing OPEN MEETING OF THE ACS COMMITTEES ON CAS AND ACS PUBLICATIONS

			CHEMICAL INFORMATION AND COMPUTATION 2006, NUMBER ONE 231st ACS National Meeting and Exposition. Atlanta, Georgia, March 26-30, 2006 INTRODUCTION NEWS AND NEW PRODUCTS PEOPLE ACCELRYS ACS PUBLICATIONS, CAS AND STN ADVANCED CHEMISTRY DEVELOPMENT (ACD/LABS) ARGENTA DISCOVERY AUREUS PHARMA BARK INFORMATION SERVICES BIOFOCUS BIOMED CENTRAL BIO-RAD LABORATORIES, INFORMATICS DIVISION BIOSOLVEIT BIOTAGE BIOWISDOM CAMBRIDGE CRYSTALLOGRAPHIC DATA CENTRE (CCDC) CAMBRIDGESOFT CORPORATION CEM CEREP CHEMAXON CHEMDIV CHEMICAL COMPUTING GROUP (CCG) CHEMNAVIGATOR.COM COALESIX COMGENEX COMPUDRUG CRESSET BIOMOLECULAR DISCOVERY CYPROTEX DIGITAL CHEMISTRY DISCOVERY PARTNERS INTERNATIONAL EIDOGEN-SERTANTY ELSEVIER ELSEVIER MDL EMOLECULES FIZ CHEMIE BERLIN FIZ KARLSRUHE HEADFAST ICISSEARCH ID BUSINESS SOLUTIONS (IDBS) INFOCHEM INFORSENSE INFOTRIEVE INPHARMATICA INTE:LIGAND IO INFORMATICS JOHN WILEY & SONS KNOVEL CORPORATION LEADSCOPE MINER3D MOLECULAR NETWORKS MOLEGRO OPEN EYE SCIENTIFIC SOFTWARE PHARMA ALGORITHMS PROUS SCIENCE QUESTEL.ORBIT ROYAL SOCIETY OF CHEMISTRY (RSC) ROYAL SOCIETY OPEN ACCESS JOURNAL SCHRÖDINGER SCITEGIC SELECTED ORGANIC REACTIONS DATABASE (SORD) SIGMA-ALDRICH SIMBIOSYS SIMULATIONS PLUS SPOTFIRE SUNSET MOLECULAR DISCOVERY SYMYX TECHNOLOGIES TEMIS THALES NANOTECHNOLOGY THE EDGE SOFTWARE CONSULTANCY THERMO FISHER SCIENTIFIC THOMSON SCIENTIFIC TRIPOS WAVEFUNCTION WOLTERS KLUWER HEALTH CINF AND COMP TECHNICAL PROGRAMMES THOMAS KUHN PARADIGM SHIFT AWARD Iterative focused screening using random forest: a comparison with UHTS/random screening for two extreme cases DE NOVO DESIGN AND SYNTHETIC ACCESSIBILITY Structure and reaction based evaluation of synthetic accessibility Concepts in receptor optimisation: targeting the peptide RGD Generating and searching more than 1020 synthetically accessible structures ROBIA. Computational assessment of synthetic procedures ADVANCES IN PHARMACOPHORES AND 3D SCREENING Feature-map vectors: a new family of informative and interpretable descriptors for drug discovery Molecular fields point the way to a new paradigm in molecular modelling Scalable partitioning and exploration of chemical spaces using geometric hashing Generation of multiple pharmacophore hypotheses using a multiobjective optimisation algorithm ADVANCES IN REACTION INFORMATICS. NEW TOOLS AND TECHNOLOGIES TO IMPROVE SYNTHESIS PLANNING Comprehensive synthesis planning using multiple reaction search algorithms An integrated approach to synthesis planning and design: linking in-house and commercial reaction and sourcing data, exploiting retrosynthetic scheme tools Total synthesis sketches generated from notebook entries Reaction databases: the contents and focus Genome-scale classification of metabolic reactions without assignment of reaction centres Highly efficient process for chemistry development of parallel synthesis Synthesise this. Using SciFinder as an essential tool for mining the world's synthetic literature SOCIAL SOFTWARE AND CHEMICAL INFORMATION Social software: what, why, and how? Weaving the Web 2.0: RSS and the future of chemical/science information Innovative methods of course delivery in chemical informatics and chemistry Open access and blogging: how academic research is transforming On the go with CHM 125, ECON 210, PHYS 218, and BIOL 205: coursecasting at a large research university Blog applications in the classroom and beyond Wikipedia: social revolution or information disaster? A case study: ACS BIOT Web seminars THE NUTS AND BOLTS OF SCHOLARLY PUBLISHING Writing a scientific paper: one, idiosyncratic view Review process for the scientific paper. The journal editor's viewpoint An editor's perspective on scholarly publishing: what to do, and not to do, as an author Post- peer-review journal production: transforming a manuscript for publication The Web of publishing ACS AUTHOR REVIEWER WORKSHOP ParagonPlus upgrade. Author benefits Peer review Editorial production. An editor's perspective ACS Chemical Biology. Innovations Meeting Constituent Needs OPEN MEETING OF THE ACS COMMITTEES ON CAS AND ACS PUBLICATIONS

			CHEMICAL INFORMATION AND COMPUTATION 2005, NUMBER TWO 230th ACS National Meeting and Exposition. Washington, DC, August 28 - September 1, 2005 INTRODUCTION NEWS AND NEW PRODUCTS PEOPLE ACCELRYS ACS PUBLICATIONS, CAS AND STN ADVANCED CHEMISTRY DEVELOPMENT (ACD/LABS) ARGENTA DISCOVERY ARIANA PHARMACEUTICALS AUREUS PHARMA BEILSTEIN INSTITUTE BIOFOCUS BIOMED CENTRAL BIO-RAD LABORATORIES, INFORMATICS DIVISION BIOREASON BIOSCIENCES GROUP OF FUJITSU COMPUTER SYSTEMS BIOSOLVEIT BIOTAGE CAMBRIDGE CRYSTALLOGRAPHIC DATA CENTRE (CCDC) CAMBRIDGESOFT CORPORATION CEM CHEMAXON CHEMDIV CHEMICAL COMPUTING GROUP (CCG) CHEMNAVIGATOR.COM CHMOOGLE CIDRUX PHARMINFORMATICS COALESIX COMPUDRUG CYPROTEX DIGILIBRI DIGITAL CHEMISTRY DISCOVERY PARTNERS INTERNATIONAL EIDOGEN-SERTANTY ELSEVIER ELSEVIER MDL EQUBITS FIZ CHEMIE BERLIN FIZ KARLSRUHE ID BUSINESS SOLUTIONS (IDBS) INFOCHEM INFORSENSE INFOTRIEVE INPHARMATICA IO INFORMATICS JOHN WILEY & SONS KNOVEL CORPORATION LEXEUS MACIE DATABASE OF ENZYME REACTION MECHANISMS MOLECULAR NETWORKS OPEN EYE SCIENTIFIC SOFTWARE PHARMA ALGORITHMS PHARMA DOCUMENTATION RING (P-D-R) PROUS SCIENCE QUESTEL.ORBIT ROYAL SOCIETY OF CHEMISTRY (RSC) SCHRÖDINGER SCITEGIC SCOPE EKNOWLEDGE SIMBIOSYS SIMULATIONS PLUS SPOTFIRE SPRINGER SCIENCE+BUSINESS MEDIA SUNSET MOLECULAR DISCOVERY SYMYX TECHNOLOGIES T&F INFORMA TEMIS THALES NANOTECHNOLOGY THOMSON SCIENTIFIC TRIPOS CINF AND COMP TECHNICAL PROGRAMMES STRUCTURE-BASED DESIGN Allowing for the intermittent participation of protein bound water in GOLD dockings Protein ensemble docking: an effective strategy for enhanced lead docking Ligand-based Design Bayesian analysis applied to modelling a DHFR high throughput screen (Paper given at first German conference on cheminformatics) VISUALISATION AND INTERPRETATION OF COMPUTATIONAL MODELS SAESAR: software workbench for the interpretation and visualisation of shape, electrostatics and structure-activity relationships Sherloque, a general purpose SAR and property viewer Cassandra, a Web interactive molecular modelling and cheminformatics visualisation interface Use of Spotfire profile charts to display dose-response curves for comparison of compounds' in vitro transcriptional activities PyMOL: a communications tool for computational models BRIDGING THE GAP FROM PAPER TO ELECTRONIC LABORATORY NOTEBOOKS ELNs: What are they, and what do they need to do? Electronic laboratory notebooks in the advanced undergraduate laboratories Using electronic laboratory notebooks in an academic environment Expanding the available public chemical information using ELNs From collaboration tool to semantic e-record: the evolving role of the Electronic Laboratory Notebook (ELN) Global ELN deployments: experience from the front lines Electronic laboratory notebooks: how they can impact productivity in the laboratory and how to justify a purchase CHEMICAL INFORMATION AND OPEN ACCESS "Leveraging" open access chemical information with Text Influenced Molecular Indexing PubChem: a public information resource linking chemistry and biology The ZINC database as a new research tool for ligand discovery The Beilstein Journal of Organic Chemistry (Paper given at first German conference on cheminformatics) PUBLIC INFORMATION DATABASES Web services as integrators of public chemistry databases Chemical and biological data from DTP/NCI Public information databases for virtual screening NIST Computational chemistry comparison and benchmark database Chemical information databases for environmental fate and exposure assessments PUBLIC POLICY AND INTERNATIONAL SCIENCE ISSUES InChI: Open Access/Open Source and the IUPAC International Chemical Identifier Promoting data standards and open public access to structure-searchable toxicity databases: DSSTox and coordinated public efforts HERMAN SKOLNIK AWARD SYMPOSIUM. TECHNOLOGY OF ELECTRONIC PUBLISHING Online submission and peer review systems,br. Path to document recommendation services: technologies that enabled the development of online information systems,br> Clustering and meta-search as enabling technologies for rapid creation of vertical Web portals Why your library doesn't do what you want it to CAS Registry. An evolving resource for science Why are we still reading "papers" in a digital world? Can papers become digital, too? Electronic data standards for spectroscopy and analytical procedures Science online: bridging scientific disciplines Publishing innovation at the Royal Society of Chemistry Meeting the communications needs of physicists: AIP's electronic publishing experiences Electronic publishing and disruptive technologies Genesis of ACS electronic journals OPEN MEETING OF THE ACS COMMITTEES ON CAS AND ACS PUBLICATIONS APPENDIX 1. HERMAN SKOLNIK AWARD SYMPOSIUM

			CHEMICAL INFORMATION AND COMPUTATION 2005, NUMBER ONE. 229th ACS National Meeting and Exposition. San Diego, Spring, 2005 INTRODUCTION NEWS, NEW PRODUCTS AND THE EXHIBITION PEOPLE ACCELRYS ACS PUBLICATIONS, CAS AND STN ADVANCED CHEMISTRY DEVELOPMENT (ACD/LABS) ARGENTA DISCOVERY AUREUS PHARMA BENTHAM SCIENCE PUBLISHERS BEILSTEIN INSTITUTE BIOFOCUS BIO-RAD LABORATORIES, INFORMATICS DIVISION BIOREASON BIOSOLVEIT BIOTAGE BIOWISDOM CAMBRIDGE CRYSTALLOGRAPHIC DATA CENTRE (CCDC) CAMBRIDGESOFT CORPORATION CEPOS INSILICO CEREP CHEMAXON CHEMBRIDGE CHEMICAL COMPUTING GROUP (CCG) CHEMNAVIGATOR.COM CIDRUX PHARMINFORMATICS COMGENEX COMPUDRUG CYPROTEX DAYLIGHT CHEMICAL INFORMATION SYSTEMS DIMENSION 5: MINER3D DISCOVERY PARTNERS INTERNATIONAL ELSEVIER ELSEVIER MDL FIZ CHEMIE BERLIN FIZ KARLSRUHE GENSYS IDBUSINESS SOLUTIONS (IDBS) INFOCHEM INFORSENSE INPHARMATICA IO INFORMATICS IUPAC INTERNATIONAL CHEMICAL IDENTIFIER (INCHI) JOHN WILEY & SONS JUBILANT BIOSYS KNOVEL CORPORATION MESA ANALYTICS AND COMPUTING MOLECULAR NETWORKS OPEN EYE SCIENTIFIC SOFTWARE PATERRA PHARMA ALGORITHMS PROUS SCIENCE ROYAL SOCIETY OF CHEMISTRY (RSC) SCHRÖDINGER SCITEGIC SERTANTY SIMBIOSYS SIMULATIONS PLUS SPOTFIRE SPRINGER SUNSET MOLECULAR DISCOVERY SYMYX TECHNOLOGIES T & F INFORMA TEMIS THOMSON DELPHION THOMSON DERWENT THOMSON DIALOG THOMSON ISI THOMSON RESEARCHSOFT THOMSON SCIENTIFIC AND HEALTHCARE TRIPOS CINF AND COMP TECHNICAL PROGRAMMES THE FUTURE OF SCIENTIFIC PUBLISHING The perfect storm: electronic publishing and the Internet Scientific and technological data in society Open Access and the Chemical Semantic Web RDF-based molecular relationships, the Semantic Web and the future of scientific publishing Movement toward Open Access: why new models of research communication are inevitable Open access and the Berlin declaration: the MPG strategy Open reader access, a better business model? A view from the STM-Association Open access, open minds Wide road to open access Chemistry journals: a modest proposal Open Access publication: one editor's perspective ACS AWARD FOR COMPUTERS IN CHEMICAL AND PHARMACEUTICAL RESEARCH, PRESENTED TO PETER WILLETT Scholarly publishing at the crossroads: an overview of the Open Access publishing movement Twenty five years of progress in cheminformatics Knowledge based screening Multi-objective approaches to screening collection design and analysis of HTS data Next step in the evolution of molecular alignment tools Gold and silver development Contribution of high-throughput docking to the drug discovery process Molecular similarity approaches for chemoinformatics SAFE EXCHANGE OF CHEMICAL INFORMATION: CAN RELEVANT CHEMICAL INFORMATION BE EXCHANGED WITHOUT DISCLOSING CHEMICAL STRUCTURES? Coding and decoding chemical structure information Molecular shape and electrostatics in the encoding of relevant chemical information Confusing descriptors: where chemical information gets dizzy Anonymous sd (.asd) files Similarity-based descriptors (SIBAR) as tool for exchange of chemical information Encoding and exchange of chemical information using substructural molecular fragments Sharing chemical information without sharing chemical structure ADME/TOX INFORMATICS. APPLICATIONS Solubility and permeability in oral absorption: prediction success depends on chemistry structure High-throughput hERG models derived from a high-quality training set Substructural analysis of toxicological databases COMP GENERAL PAPERS: MOLECULAR MECHANICS AND SIMULATION BioSimGrid: a distributed database for the storage and analysis of biomolecular computer simulations Side-chain conformational changes on ligand binding: an analysis of the PDB CINF GENERAL PAPERS New Web services of public small-molecule databases, tools, and identifiers Open Archive publication of scientific data: how "crystalloinformatics" can enable cheminformatics OPEN MEETING OF THE ACS COMMITTEES ON CAS AND ACS PUBLICATIONS

			CHEMICAL INFORMATION AND COMPUTATION 2004, NUMBER TWO, 228th ACS National Meeting And Exposition, Philadelphia, Fall, 2004 INTRODUCTION NEWS, NEW PRODUCTS AND THE EXHIBITION PEOPLE ACCELRYS ACS PUBLICATIONS, CAS AND STN ADVANCED CHEMISTRY DEVELOPMENT (ACD/LABS) ARGENTA DISCOVERY ARIANA PHARMA AUREUS PHARMA BARNARD CHEMICAL INFORMATION BIOFOCUS BIO-RAD LABORATORIES, INFORMATICS DIVISION BIOREASON BIOWISDOM CAMBRIDGE CRYSTALLOGRAPHIC DATA CENTRE (CCDC) CAMBRIDGESOFT CORPORATION CEREP CHEMAXON CHEMBRIDGE CHEMICAL COMPUTING GROUP (CCG) CHEMNAVIGATOR.COM COMGENEX COMPUDRUG CYPROTEX DAYLIGHT CHEMICAL INFORMATION SYSTEMS DISCOVERY PARTNERS INTERNATIONAL ELSEVIER FIZ CHEMIE BERLIN FIZ KARLSRUHE FUJITSU: CACHE SOFTWARE GRAFFINITY PHARMACEUTICALS IDBS ILIKA INFOCHEM INFORSENSE INPHARMATICA INTELLICHEM JOHN WILEY & SONS JUBILANT BIOSYS KNOVEL CORPORATION MDL INFORMATION SYSTEMS MOLECULAR NETWORKS OPEN EYE SCIENTIFIC SOFTWARE PHARMA ALGORITHMS PROUS SCIENCE PUBCHEM ROYAL SOCIETY OF CHEMISTRY (RSC) SCHRÖDINGER SCIMAGIX SCIQUEST SCITEGIC SERTANTY SIMBIOSYS SIMULATIONS PLUS SPOTFIRE SPRINGER-VERLAG SUNSET MOLECULAR DISCOVERY SYMYX TECHNOLOGIES SYNTHEMATIX T&F INFORMA TEMIS THOMSON DELPHION THOMSON DERWENT THOMSON DIALOG THOMSON ISI THOMSON ISI RESEARCHSOFT THOMSON SCIENTIFIC AND HEALTHCARE TRIPOS VEGA WOLTERS KLUWER HEALTH CINF AND COMP TECHNICAL PROGRAMMES HERMAN SKOLNIK AWARD SYMPOSIUM. CHEMINFORMATICS IN 2D From synthesis planning to combinatorial chemistry - applications of the LHASA suite Models for computer reasoning under uncertainty Electronic documents in chemistry, from ChemDraw 1.0 to present Strategies and challenges in predictive toxicology Virtual screening and similarity searching using binary kernel discrimination Virtual screening using reduced graphs Conformational sampling in a protein-ligand complex environment Informatics aiding drug discovery - ADME evaluation A role for chemoinformatics in structure-based de novo ligand design ADVANCES IN VIRTUAL HIGH-THROUGHPUT SCREENING EA-Inventor: Using vHTS scoring functions for de novo design Chemometric approaches to virtual screening Functional group fingerprints: augmenting hit and lead identification SCHOLARLY PUBLISHING: INITIATIVES AND ELECTRONIC PUBLISHING Where we've come from and where we're going State of electronic publishing today: tools, trends, and technology Journal of Chemical Education digital library Document acquisition: lessons learned in providing the ChemPort linking service 25 Year trends in information seeking and reading patterns of chemists Chemists online: analysis of usage statistics and referral URLs of ACS electronic journals SPARC: model projects and strategies for changing the scholarly communication system Results of survey: academic efforts to address the scholarly communications crisis SCHOLARLY PUBLISHING: CHALLENGES FOR PEER REVIEW IN THE DIGITAL WORLD Can editorial peer review survive in a digital environment? Peer review in the Open Access era Peer review is the worst form of manuscript assessment except for all the other forms that have been tried Scientific quality assurance by interactive peer review and public discussion An insider's view of peer review and publishing on the Web SCHOLARLY PUBLISHING: PERSPECTIVES ON OPEN ACCESS Open Access publishing: an overview Open Access publishing: the promise and the reality for libraries How Open Access will affect the small society publisher Open Access and scholarly publishing Open Access: early stages of clinical trials Elsevier: a commercial publisher's perspectives on Open Access The gold and the green roads to Open Access DSpace as an institutional repository Citation impact of Open Access journals Scholarly communication in the digital environment: chemistry and chemical engineering Open Access: medium and long term implications for academic libraries OPEN MEETING OF THE ACS COMMITTEES ON CAS AND ACS PUBLICATIONS APPENDIX 1. SELECTED CINF ABSTRACTS APPENDIX 2. HERMAN SKOLNIK AWARD SYMPOSIUM

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