CHEMICAL INFORMATION AND COMPUTATION

Current reports (2005 to date)

2004, NUMBER TWO, 228TH ACS National Meeting And Exposition, Philadelphia, Fall, 2004

2004, NUMBER ONE. 227th ACS National Meeting and Exposition. Anaheim, Spring, 2004

2003, NUMBER TWO. 226th ACS National Meeting and Exposition. New York, Fall, 2003

2003, NUMBER ONE. 225th ACS National Meeting and Exposition. New Orleans, Louisiana, March 23-27, 2003

2002 NUMBER TWO, 224th ACS National Meeting and Exposition, Boston, Massachusetts, August 18-22, 2002

2002, NUMBER ONE, 223rd National ACS Meeting, Orlando, April 2002

2001, NUMBER TWO, 222nd National ACS Meeting, Chicago, August 2001

2001, NUMBER ONE, 221st National ACS Meeting, San Diego, April 2001


			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

			CHEMICAL INFORMATION AND COMPUTATION 2004, NUMBER ONE. 227th ACS National Meeting and Exposition. Anaheim, Spring, 2004 INTRODUCTION NEWS, NEW PRODUCTS AND THE EXHIBITION PEOPLE ACCELRYS ACS PUBLICATIONS, CAS AND STN ADVANCED CHEMISTRY DEVELOPMENT (ACD/LABS) AMPHORA RESEARCH ARGENTA DISCOVERY ARGONAUT TECHNOLOGIES BARNARD CHEMICAL INFORMATION BENTHAM SCIENCE PUBLISHERS BIOFOCUS BIOMED CENTRAL BIO-RAD LABORATORIES, INFORMATICS DIVISION BIOREASON BIOTAGE BIOWISDOM CAMBRIDGE CRYSTALLOGRAPHIC DATA CENTRE (CCDC) CAMBRIDGESOFT CORPORATION CEREP CHEMAXON CHEMICAL COMPUTING GROUP (CCG) CHEMNAVIGATOR.COM CHEMWEB.COM COMGENEX COMPUDRUG CROSSREF CURRENT MEDICINE GROUP CYPROTEX DAYLIGHT CHEMICAL INFORMATION SYSTEMS DISCOVERY PARTNERS INTERNATIONAL ELSEVIER FIZ CHEMIE BERLIN FIZ KARLSRUHE FUJITSU: CACHE SOFTWARE GRAFFINITY PHARMACEUTICALS IDBS INFOCHEM INFORSENSE INHIBOX INPHARMATICA INTELLICHEM INTELLIDOS INTELLIGENSYS JOHN WILEY & SONS JUBILANT BIOSYS KNOVEL CORPORATION LEADSCOPE LION BIOSCIENCE MDL INFORMATION SYSTEMS METAPHORICS MINER3D MOLECULAR NETWORKS NUGENESIS TECHNOLOGIES CORPORATION OPEN EYE SCIENTIFIC SOFTWARE PHARMA ALGORITHMS PROUS SCIENCE ROYAL SOCIETY OF CHEMISTRY (RSC) SCHRÖDINGER SCIQUEST SCITEGIC SERTANTY SIMBIOSYS SIMULATIONS PLUS SPOTFIRE SPRINGER-VERLAG SYMYX TECHNOLOGIES SYNTHEMATIX TAYLOR AND FRANCIS TEMIS THOMSON DELPHION THOMSON DERWENT THOMSON DIALOG THOMSON ISI THOMSON ISI RESEARCHSOFT THOMSON SCIENTIFIC AND HEALTHCARE TRIPOS VEGA WAVEFUNCTION WOLTERS KLUWER HEALTH CINF AND COMP TECHNICAL PROGRAMMES THE BIGGER PICTURE: LINKING BIOINFORMATICS TO CHEMINFORMATICS Integration of biological and chemical information: faster decisions from linked data and visualisations The BioPrint pharmaco-informatics platform: a large profile database for the development of relevant predictive models Keeping up with the changing face of MEDLINE and MeSH - three keys to improving searches Steric and electronic requirements of enzyme reactions Linking chemical scaffolds to gene families to help elucidate molecular mechanisms Streamlining drug discovery informatics: accelerating the flow from gene to structure to pre-clinical candidate Cross-discipline analysis made possible with data pipelining Informatics integration at Arena Pharmaceuticals Systematic bioactivity classification of ligands onto a protein target ontology. Application for library design and virtual profiling of a compound collection Fedora: federated access to chemical and biological data RESEARCH COLLABORATORIES, VIRTUAL LABORATORIES, AND GRID COMPUTING Instruments on the Grid: UK national crystallography grid service Computational science and engineering online: a Web-based grid-computing environment for research and education in computational science and engineering Grid computing: how applications are finally catching up to the technology Virtual screening using grid computing OpenMolGRID, a Grid-based large-scale drug design system BioSimGrid: a distributed database for biomolecular simulations Comb-e-Chem: grid-enabled chemical crystallography and a new opportunity for structural chemistry Semantic Grid computing - the WorldWideMolecularMatrix Adaptive informatics infrastructure for multi-scale chemical science The application of distributed computing to computer simulations Virtual Research Parks enable multi-organisational collaboration Structure-activity relationships for the design of molecules (STARDoM): the development and implementation of grid-enabled, automated predictive QSAR modelling Development of a personal computing environment for molecular design on grid ADVANCES IN PHARMACOPHORES AND 3D SEARCHING Study of selectivity from a pharmacophore perspective HypoRefine: automated identification of exclusion volumes in pharmacophore models Automatic generation of multiple pharmacophore hypotheses A new method for pharmacophore identification A 3-DPL case study: finding new active molecules for the inhibition of calcineurin Accord enabling technologies for developing data mining software applications ELNS, COLLABORATIVE INFORMATICS, AND KNOWLEDGE MANAGEMENT IN R&D Eli Lilly's chemistry-focused approach to an ELN: a tale of two pilot projects ELN development and global deployment for Schering AG ELN perspectives: from the multinational to the start-up GenSys' electronic lab notebook and collaborative R&D platform: current status and progress Integrated data and knowledge management systems supporting real drug discovery processes: strategy, implementation, and examples Making tea: a human-centred approach to designing a pervasive lab book Capturing chemistry in XML COMPUTATIONAL APPROACHES TO PROBLEMS IN ENVIRONMENTAL CHEMISTRY. BIODEGRADATION AND TOXICOLOGY: MECHANISM AND MODELLING A comprehensive approach to model the mode of toxic action GETTING IT RIGHT: VARIABLE SELECTION AND MODEL VALIDATION IN (Q)SAR MODEL SELECTION A multi-objective approach to deriving QSAR models OPEN MEETING OF THE ACS COMMITTEES ON CAS AND ACS PUBLICATIONS APPENDIX 1. SELECTED CINF ABSTRACTS APPENDIX 2. CHEMAXON POSTERS

			CHEMICAL INFORMATION AND COMPUTATION 2003, NUMBER 2. REPORT ON THE 226th ACS NATIONAL MEETING AND EXPOSITION INTRODUCTION NEWS, NEW PRODUCTS AND THE EXHIBITION PEOPLE ACCELRYS ACS PUBLICATIONS, CAS AND STN ADVANCED CHEMISTRY DEVELOPMENT (ACD/LABS) ARGENTA DISCOVERY ARGONAUT TECHNOLOGIES BENTHAM SCIENCE PUBLISHERS BIOFOCUS BIOMED CENTRAL BIO-RAD LABORATORIES, INFORMATICS DIVISION BIOREASON BIOWISDOM CAMBRIDGE CRYSTALLOGRAPHIC DATA CENTRE CAMBRIDGESOFT CORPORATION CHEMAXON CHEMBANK CHEMICAL COMPUTING GROUP (CCG) CHEMNAVIGATOR.COM CHEMWEB.COM COMGENEX CYPROTEX DAYLIGHT CHEMICAL INFORMATION SYSTEMS DIALOG (THOMSON DIALOG) DISCOVERY PARTNERS INTERNATIONAL ELSEVIER FIZ CHEMIE BERLIN FIZ KARLSRUHE FUJITSU: CACHE SOFTWARE GENSYS GRAFFINITY HIGHWIRE PRESS HYPERCUBE IDBS INFORSENSE INPHARMATICA INTELLIDOS INTELLIGENSYS JOHN WILEY & SONS JUBILANT BIOSYS KNOVEL CORPORATION LIBRARIA (SERTANTY) LION BIOSCIENCE MDL INFORMATION SYSTEMS METAPHORICS NUGENESIS TECHNOLOGIES CORPORATION OPEN EYE SCIENTIFIC SOFTWARE OXFORD UNIVERSITY CENTRE FOR COMPUTATIONAL DRUG DISCOVERY PERSONAL CHEMISTRY PJB PUBLICATIONS PROUS SCIENCE QUERY+ REFWORKS ROYAL SOCIETY OF CHEMISTRY (RSC) SAGE INFORMATICS SCHRÖDINGER SCIMAGIX SCIQUEST SCITEGIC SIMBIOSYS SIMULATIONS PLUS SPOTFIRE SPRINGER-VERLAG SYMYX TECHNOLOGIES SYNTHEMATIX TEMIS THE SCIENTIFIC WORLD THOMSON CURRENT DRUGS THOMSON DELPHION THOMSON DERWENT THOMSON ISI THOMSON ISI RESEARCHSOFT THOMSON TECHSTREET TRIPOS VASCODA VEGA VENTA DISCOVERY WOLTERS KLUWER CINF AND COMP TECHNICAL PROGRAMMES CHALLENGES FOR THE CHEMICAL SCIENCES IN THE 21ST CENTURY: INFORMATION AND COMMUNICATION How scientific computing, knowledge management, and databases can enable advances and new insights in chemical technology Drug discovery, a game of 20 questions Modelling of complex chemical systems relevant to biology and pharmaceutical research: problems and prospects NOVEL DATABASE AND KNOWLEDGE MINING TECHNIQUES Clustering ambiguity and binary descriptors Automating rule discovery from data Prediction of peptide binding using Bayesian learning New stochastic algorithm to determine druglikeness Systematic analysis of large screening sets Mining the MDDR database using TIMI and trend vector as a way to find relationships between activity records Knowledge mining in formulation databases Drug Rings Database with Web interface: a tool to aid in ring replacement strategies HERMAN SKOLNIK AWARD SYMPOSIUM: CRYSTALLOGRAPHIC DATABASES AND THEIR APPLICATIONS. CHEMISTRY, BIOLOGY AND DRUG DESIGN The Cambridge Structural Database (CSD) and its research applications in structural chemistry Data mining of crystallographic databases as an aid to drug design The evolution of the Protein Data Bank The Protein Data Bank (PDB) as a research tool EMERGING TRENDS IN DISCOVERY DATA INTEGRATION Integration in the 21st century enterprise Integrated high throughput workflows: value and build versus buy analyses Informatics integration: the range of challenges within a global pharmaceutical company illustrated with specific project examples Integration of chemical and biological data in discovery informatics VERDI: an extensible cheminformatics system Ad hoc searching and exploring of integrated databases and data sources ADVANCES IN REACTION SEARCHING A new generation of reaction indexing and searching methodologies Searching and registration of multi-step reaction schemes Classification and computer representation of enzyme reactions. Progress towards the development of MACiE CINF GENERAL PAPERS Virtual screening using active set dependent optimisation of dissimilarity metrics How good is GOLD? An update on validation results, new features and current developments STANDARDS FOR CHEMISTRY INFORMATICS Open standards for chemical information - the IUPAC chemical identifier and data dictionary projects TECHNICAL INTELLIGENCE. LESSONS FROM COMPETITIVE INTELLIGENCE Managing the pharmaceutical technical intelligence puzzle Competitive intelligence from internal data sources Competitive technology profiling QTIP: Quick technology intelligence processVirtual screening using active set dependent optimisation of dissimilarity metrics BUILDING THE VIRTUAL CHEMISTRY LIBRARY: E-BOOKS AND E-JOURNALS Counting Online Usage of NeTworked Electronic Resources (COUNTER): overview Integrating content for an improved customer experience APPENDIX 1. ABSTRACTS OF CINF PAPERS NOT REPORTED APPENDIX 2. POSTER ON VIRTUAL SCREENING APPENDIX 3. HERMAN SKOLNIK AWARD SYMPOSIUM

			INFORMATION AND COMPUTATION 2003, NUMBER ONE. 225TH ACS NATIONAL MEETING AND EXPOSITION. NEW ORLEANS, LOUISIANA, MARCH 23-27, 2003 INTRODUCTION NEWS, NEW PRODUCTS AND THE EXHIBITION PEOPLE ACCELRYS ACS PUBLICATIONS, CAS AND STN ADVANCED CHEMISTRY DEVELOPMENT (ACD/LABS) ARGENTA DISCOVERY ARGONAUT TECHNOLOGIES BARNARD CHEMICAL INFORMATION BENTHAM SCIENCE PUBLISHERS BIOFOCUS BIOMED CENTRAL BIO-RAD LABORATORIES, INFORMATICS DIVISION BIOSIS BIOWISDOM CAMBRIDGESOFT CORPORATION (CS) CENSA CEREP CHEMAXON CHEMICAL COMPUTING GROUP (CCG) CHEMNAVIGATOR.COM CHEMWEB.COM COMGENEX CURRENT DRUGS (THOMSON CURRENT DRUGS) CYPROTEX DAYLIGHT CHEMICAL INFORMATION SYSTEMS DERWENT INFORMATION (THOMSON DERWENT) DIALOG (THOMSON DIALOG) DISCOVERY PARTNERS INTERNATIONAL ELSEVIER ENTROPIA FIZ CHEMIE BERLIN FIZ KARLSRUHE FUJITSU: CACHE SOFTWARE GAUSSIAN GRAFFINITY HYPERCUBE IDBS INFORSENSE INGENTA INNOCENTIVE INPHARMATICA INSTITUTE FOR SCIENTIFIC INFORMATION (ISI) JOHN WILEY & SONS KNOVEL CORPORATION LIBRARIA LION BIOSCIENCE MDL INFORMATION SYSTEMS METAPHORICS NUGENESIS TECHNOLOGIES CORPORATION OPEN EYE OXFORD UNIVERSITY CENTRE FOR COMPUTATIONAL DRUG DISCOVERY PATERRA PERSONAL CHEMISTRY PHARMA ALGORITHMS PROUS SCIENTIFIC QUERY+ ROYAL SOCIETY OF CHEMISTRY (RSC) SCHRÖDINGER SCIMAGIX SCIQUEST SCITEGIC SIMBIOSYS SIMULATIONS PLUS SPOTFIRE SPRINGER-VERLAG STRUCTURAL BIOINFORMATICS SYMYX TECHNOLOGIES SYNTHEMATIX THE SCIENTIFIC WORLD TRIPOS VEGA WAVEFUNCTION WOLTERS KLUWER CINF AND COMP TECHNICAL PROGRAMMES OPEN MEETING OF THE ACS COMMITTEES ON CAS AND ACS PUBLICATIONS MACHINE LEARNING IN COMPUTATIONAL CHEMISTRY Application of neural networks and genetic algorithms to learn about metabolism Building non-linear PLS models containing discriminating structural features for toxicity prediction Mitigating the sensitivity of pharmacophoric fingerprints On the proper selection of scoring metrics Using multi-dimensional scaling to improve machine learning performance Automated QSAR system for the development of validated models Integrating relational chemical data with machine learning algorithms HIGH THROUGHPUT COMPUTATIONAL PROCESSES IN DRUG DISCOVERY Efficient screening of a million-compound database for lead identification 3-DPL Map technology: ultra-fast, flexible, database docking Building an Internet chemistry business 3D- and 4D-QSAR classification models for virtual HTS Optimisation of molecular properties through structural mutation and virtual screening Fully flexible pharmacophore bitmaps as molecular descriptors: implementation and applications COMBINATORIAL CHEMISTRY AND LABORATORY AUTOMATION REACTOR: software system for reagent selection, analysis and inventory management KNOWLEDGE DISCOVERY AND SCIENTIFIC NUMERICAL DATABASES Recent developments in OpenURL (SFX) linking at the University of Chicago Preserving data: the role of databases in future scientific discovery Knowledge discovery in a database of biochemical pathways Dynamic data evaluation: algorithm development and analysis for thermodynamic properties of pure organic compounds A self-organising algorithm for extracting the intrinsic dimensionality of large high-dimensional data sets From gene to lead: an architecture for co-operative drug discovery LAST WAVE? REFERENCE BOOKS GO DIGITAL Chemical handbooks: glorious past, questionable future CRC Handbook of Chemistry and Physics: from paper to Web The next 100 years: the evolution of The Merck Index toward a fully electronic publication Science of Synthesis/Houben-Weyl: conversion of a major reference work in organic synthetic chemistry (print) into an interactive, highly accessible electronic product The knovelised e-reference Building a virtual reference collection in chemistry The next step in major reference works CURRENT STATUS OF XML IN CHEMISTRY New chemical information interchange standards based on CML: a submission for the Object Management Group Novel applications of XML in chemistry The family of XML languages in chemistry THE SCIENTIFIC ARTICLE IN THE DIGITAL WORLD: WHERE ARE WE AND WHERE SHOULD WE BE GOING? Citation linking: how important is it? Global submission and validation of experimental thermodynamic data using Guided Data Capture (GDC) software: benefits to authors, journals, and data users Concept of metadata in scientific publications and the way from data to information Now that everything can be published, should we really publish everything? Chemistry journals: how I want to read in 2012 Some stumbling blocks on the road to publishing chemistry on the Web APPENDIX 1. ABSTRACTS OF CINF PAPERS NOT REPORTED

			CHEMICAL INFORMATION AND COMPUTATION 2002 NUMBER TWO, 224TH ACS NATIONAL MEETING AND EXPOSITION, BOSTON, MASSACHUSETTS, AUGUST 18-22, 2002 INTRODUCTION NEWS, NEW PRODUCTS AND THE EXHIBITION PEOPLE ACCELRYS ACS PUBLICATIONS, CAS AND STN ADVANCED CHEMISTRY DEVELOPMENT (ACD) ARGENTA DISCOVERY ARGONAUT TECHNOLOGIES AURIGIN SYSTEMS BARNARD CHEMICAL INFORMATION BENTHAM SCIENCE PUBLISHERS BIOFOCUS BIOMED CENTRAL BIOMEDNET BIO-RAD LABORATORIES, INFORMATICS DIVISION BIOREASON BIOSIS BIOWISDOM BRITISH LIBRARY ELECTRONIC DOCUMENT DELIVERY CAMBRIDGE CRYSTALLOGRAPHIC DATA CENTRE (CCDC) CAMBRIDGESOFT CORPORATION (CS) CENSA CHEMAXON CHEMICAL COMPUTING GROUP (CCG) CHEMNAVIGATOR.COM CHEMWEB.COM COMGENEX CURRENT SCIENCE CYPROTEX DAYLIGHT CHEMICAL INFORMATION SYSTEMS DERWENT INFORMATION DIALOG CORPORATION DISCOVERY PARTNERS INTERNATIONAL ELSEVIER SCIENCE ENTROPIA FIZ CHEMIE BERLIN FIZ KARLSRUHE FUJITSU: CACHE SOFTWARE GRAFFINITY HYPERCUBE IDBS INNOCENTIVE INPHARMATICA INSTITUTE FOR SCIENTIFIC INFORMATION (ISI) JOHN WILEY & SONS KNOVEL CORPORATION LEADSCOPE LIBRARIA LION BIOSCIENCE MDL INFORMATION SYSTEMS NUGENESIS TECHNOLOGIES CORPORATION OXFORD UNIVERSITY CENTRE FOR COMPUTATIONAL DRUG DISCOVERY PERSONAL CHEMISTRY PHARMA ALGORITHMS PROUS SCIENTIFIC ROYAL SOCIETY OF CHEMISTRY (RSC) SCHRÖDINGER SCIQUEST SCITEGIC SIMBIOSYS SIMULATIONS PLUS SPOTFIRE SPRINGER-VERLAG SYMYX TECHNOLOGIES SYNTHEMATIX TRIPOS VEGA WAVEFUNCTION CINF AND COMP TECHNICAL PROGRAMMES Open Meeting of the ACS Committees on CAS and ACS Publications CINF/COMP/MEDI Symposium. Virtual High Throughput Screening, Fast Docking, and Scoring Ultra high-throughput screening using THINK on the Internet Next steps for virtual screening and massively distributed computing Evaluating protein-ligand interactions through flexible docking Docking of diverse ligands to diverse protein sites: six degrees of application eHiTS: novel algorithm for fast, exhaustive flexible ligand docking and scoring Re-optimisation of MDL keys for use in drug discovery Strategies for lead discovery oriented virtual screening Application of pharmacophore fingerprint keys to structure-based design and data mining Quasi2: Virtual site model derivation and application to lead identification Assessing the quality of virtual screening results for combinatorial libraries Virtual high throughput screening using LigandFit as an accurate and very fast tool for docking, scoring, and ranking EasyDock: a new docking program for high-throughput screening and binding-mode search Glide: a new paradigm for rapid, accurate docking and scoring in database screening CINF/COMP/MEDI/LABA Symposium. Combinatorial Chemistry Informatics Developing HT information systems, a modular design Automating library design Choosing the proper grid resolution for cell-based diversity estimation Quantification of drug-likeness and similarity for combinatorial follow-on libraries Integration of combinatorial chemistry analyses with other relevant information Barriers to effective integration in chemical experiment management software Application of statistical design tools for improved efficiency in chemistry development for high-throughput parallel synthesis Library design using multi-dimensional SAR analysis: incorporating structure-based predictions Use of recursive partitioning/simulated annealing (RP/SA) for mining combinatorial libraries CINF/COMP/MEDI Symposium. QSAR in the Brave New World of Structural Biology, Genomics, Combichem, and High Throughput Screening. ADME and (Eco)toxicology QSAR prediction of drug toxicity CINF Symposium. Digital Archiving 100 years Houben–Weyl Methods of Organic Chemistry: entering the new millennium Building digital archives for scientific information Digital archiving: experiences of a major commercial publishing house DSpace: MIT’s digital repository Implementing the Physical Review Online Archive (PROLA) LOCKSS: lots of copies keeps stuff safe Combining heterogeneous physical property data sets CHAL Symposium. Intellectual Property and Electronic Publishing. Balancing Access with the Practicalities of Publishing Intellectual property and scientific databases An editor’s perspective on recent initiatives in electronic dissemination of scientific information Economic perspectives on recent initiatives in electronic dissemination of scientific information Perspective of an electronic publishing pioneer – where should we go from here?

			CHEMICAL INFORMATION AND COMPUTATION 2002, NUMBER ONE Report on the 223rd National ACS Meeting, Orlando, April 2002 INTRODUCTION NEWS, NEW PRODUCTS AND THE EXHIBITION PEOPLE ACCELRYS ACS PUBLICATIONS, CAS AND STN ADVANCED CHEMISTRY DEVELOPMENT (ACD) ADVANCED PHARMA ALGORITHMS – NOW PHARMA ALGORITHMS ARGONAUT TECHNOLOGIES AURIGIN SYSTEMS BENTHAM SCIENCE PUBLISHERS BIOFOCUS BIOMED CENTRAL BIO-RAD LABORATORIES, INFORMATICS DIVISION BIOREASON BIOWISDOM CAMBRIDGE CRYSTALLOGRAPHIC DATA CENTRE (CCDC) CAMBRIDGESOFT CORPORATION (CS) CENSA CHEMICAL COMPUTING GROUP (CCG) CHEMNAVIGATOR.COM CHEMWEB.COM COMGENEX CURRENT SCIENCE CYPROTEX DAYLIGHT CHEMICAL INFORMATION SYSTEMS DERWENT INFORMATION DIALOG CORPORATION DISCOVERY PARTNERS INTERNATIONAL ELSEVIER SCIENCE FIZ KARLSRUHE GRAFFINITY HIGHWIRE HYPERCUBE ID BUSINESS SOLUTIONS (IDBS) INNOCENTIVE INPHARMATICA INSTITUTE FOR SCIENTIFIC INFORMATION (ISI) JOHN WILEY & SONS KNOVEL LABBOOK LEADSCOPE LION BIOSCIENCE MDL INFORMATION SYSTEMS MOLECULAR NETWORKS NETGENICS NUGENESIS TECHNOLOGIES CORPORATION OXFORD UNIVERSITY CENTRE FOR COMPUTATIONAL DRUG DISCOVERY PERSONAL CHEMISTRY PROUS SCIENTIFIC ROYAL SOCIETY OF CHEMISTRY (RSC) SCHRÖDINGER SCIQUEST SCITEGIC SIMBIOSYS SIMULATIONS PLUS SPOTFIRE SPRINGER-VERLAG SYMYX TECHNOLOGIES SYNTHEMATIX THE SCIENTIFIC WORLD TRIPOS CINF AND COMP TECHNICAL PROGRAMMES CINF. OPEN MEETING OF THE ACS COMMITTEES ON CAS AND ACS PUBLICATIONS CINF SYMPOSIUM (COSPONSORED WITH THE CHEMICAL STRUCTURE ASSOCIATION). CHEMICAL DESCRIPTORS An efficient representation for chemical descriptors A hierarchy of structure representation Use of molecular descriptors based on medicinal chemistry building blocks Molecular descriptors as a tool for data mining the Registry file Multi-resolution analysis of topological representations of structural and physicochemical properties of pharmacological molecules Combinatorial descriptors for virtual screening A collection of chemically intuitive molecular descriptors for effective prediction of ADME properties and data visualisation An efficient bitmap container package for very high-dimensional fingerprints Controlling degeneracy with the extended valence sequence molecular descriptor, Signature CINF SYMPOSIUM. NEW DEVELOPMENTS IN ELECTRONIC PUBLISHING Digital content in its new context The all-inclusive, totally functional, super-connected scientific information machine Online publishing a chance for new alliances: a report from Springer-Verlag A “sea change” in chemical information The future of the “infomediary” Thoughts on the direction of the sci-tech information industry CINF/COMP/TOXI SYMPOSIUM. ADME/TOX INFORMATICS: PREDICTIVE MODELS Data mining to identify structural alerts for liver toxicity The prediction of water solubility and of pKa values by physicochemical descriptors COMP SYMPOSIUM. NEAR-NEIGHBOUR SEARCHING FOR LEAD FOLLOW-UP: ALGORITHMS AND DESCRIPTORS Pharmacophoric 3D mill hashed fingerprints: add another dimension to your similarity searching Comparing fingerprint-based and distance matrix-based BCUT methods in lead identification and lead hopping: a case study CINF SYMPOSIUM. ANALYSIS AND VISUALISATION OF CHEMICAL INFORMATION Realising the dream: analysis and visualisation tools for today, problems and issues for tomorrow Evolving techniques to analyse and visualise chemical information Integrating chemical information and visualisations to support scientific decisions Identification and visualisation of chemical series: finding structural series in HTS data Visualisation and data analysis with VIDA Structural class-based analysis, reasoning, and visualisation COMP SYMPOSIUM. RATIONAL DRUG DESIGN Anti-HIV drug design based on a model of HIV-1 integrase complexed with viral DNA Knowledge-based 2D structure queries for searching protease inhibitors Structure-assisted discovery of potent orally effective antithrombotics active against factor Xa CINF SYMPOSIUM. INFORMATICS CHALLENGES WITH MERGERS AND ACQUISITIONS UCB pharma informatics challenges: merging databases is also sharing culture and knowledge A cheminformatics system for stereochemical structures Building a unified drug discovery database within Celltech Key factors and technologies in the successful deployment of integrated informatics systems Managing the collection of HTS compounds through suppliers Migrating chemical information - a vendor’s perspective The changing requirements for informatics systems during the growth of a drug discovery service company CINF GENERAL PAPERS Managing the analytical workflow - from raw material to elucidated structure Predicting reaction parameters for library synthesis accelerated by an in-house reaction database APPENDIX 1. DIVISION OF CHEMICAL INFORMATION, ABSTRACTS

			CHEMICAL INFORMATION AND COMPUTATION 2001, NUMBER TWO Report on the 222nd National ACS Meeting, Chicago, August 2001 INTRODUCTION NEWS, NEW PRODUCTS AND THE EXHIBITION PEOPLE ACCELRYS ACS PUBLICATIONS, CAS AND STN ADVANCED CHEMISTRY DEVELOPMENT (ACD) ADVANCED PHARMA ALGORITHMS APPLERA CORPORATION ARGONAUT TECHNOLOGIES AURIGIN SYSTEMS BENTHAM SCIENCE PUBLISHERS BIOFOCUS BIOMEDNET BIO-RAD SADTLER BIOREASON BIOWISDOM CACHE GROUP FUJITSU CAMBRIDGE CRYSTALLOGRAPHIC DATA CENTRE (CCDC) CAMBRIDGESOFT CORPORATION (CS) CHEMAXON CHEMCONNECT CHEMICAL COMPUTING GROUP (CCG) CHEMICALC CHEMINDUSTRY.COM CHEMNAVIGATOR.COM CHEMSYMPHONY CHEMSW CHEMWEB.COM COLLABORATIVE ELECTRONIC NOTEBOOK SYSTEMS ASSOCIATION (CENSA) COMGENEX CRC PRESS CURRENT SCIENCE DAYLIGHT CHEMICAL INFORMATION SYSTEMS DERWENT INFORMATION DIALOG CORPORATION DISCOVERY PARTNERS INTERNATIONAL ELSEVIER SCIENCE FIZ KARLSRUHE GAUSSIAN GENEVAC GOLDEN HELIX GRAFFINITY HYPERCUBE ID BUSINESS SOLUTIONS INFOCHEM INNOCENTIVE INPHARMATICA INSTITUTE FOR SCIENTIFIC INFORMATION (ISI) JOHN WILEY & SONS LABBOOK LEADSCOPE LION BIOSCIENCE MDL INFORMATION SYSTEMS NETGENICS NUGENESIS OPENLY INFORMATICS OXFORD UNIVERSITY NFCR CENTRE FOR DRUG DISCOVERY PERSONAL CHEMISTRY PHARMA DOCUMENTATION RING POLYMER LABORATORIES PROUS SCIENTIFIC ROYAL SOCIETY OF CHEMISTRY (RSC) SCHRÖDINGER SCIQUEST.COM SCITEGIC SCIVISION SIGMA-ALDRICH SIMBIOSYS SIMULATIONS PLUS SPARC SPOTFIRE SPRINGER VERLAG STRUCTURAL BIOINFORMATICS SYMYX TECHNOLOGIES THE SCIENTIFIC WORLD TRIPOS VEGA WAVEFUNCTION CINF AND COMP TECHNICAL PROGRAMMES CINF. OPEN MEETING OF THE ACS COMMITTEES ON CAS AND ACS PUBLICATIONS CINF SYMPOSIUM. CHEMICAL IDENTIFIERS: NAMES AND STRUCTURES. KURT LOENING MEMORIAL SYMPOSIUM Computer aided organic nomenclature: AutoNom as effective tool for automatic naming at registration and publication of chemical structures Completing the cycle of relating systematic names and chemical structures Is nomenclature obsolete? Towards the development of a standard chemical identifier Developing CAS services for substructure searching by chemists Structure searching: what you get is what you wanted Identifying and finding compounds in combinatorial libraries Accessing and exploiting chemical and biological data through Chemlink Rapid retrieval of molecular geometry information from a crystallographic database CINF SYMPOSIUM. SCIENCE PORTALS ON THE INTERNET Expanding horizons of the STM information landscape ScienceDirect Information portals for the chemical community Scirus: a search engine for scientific information only covering both web and database sources What are chemists looking for on the Internet? An analysis of search engine queries. The ChemGuide access to chemistry information on the web Chemistry 2000: resolving finer detail Portals, special libraries, and integration for scientists Use of portals by academic chemists and chemistry students Science portals on the Internet: the business case COMPUTER-ASSISTED APPLICATIONS FOR THE PRACTISING CHEMIST. CINF HERMAN SKOLNIK AWARD SYMPOSIUM HONOURING GUENTER GRETHE Thirty years of computer-assisted applications for the synthetic chemist: experiences of a non-programmer Automating the design of molecules Question, query and relevant response: pick any two Databases and documents: breaking down the barriers Networking of information sources for the future bench chemist Evolution of research informatics Decision support systems for the practising medicinal chemist Exploring structure databases Reaction knowledge from reaction database: The derivation and application to synthesis design Chemist and the Web Reacting to chemists' needs: Reaction information sources, their providers and users CINF SYMPOSIUM. E-LIBRARIES Remote user support within a web-based community Outreaching to users - the Web as a platform for support, training, and education Chemical structure and text hyperlinking in a web-based e-library CINF GENERAL PAPERS Linking Context-Similar Information Computer-assisted mechanism-of-action analysis of large databases, including 250,000 chemical compounds registered by NCI Indexing and searching chemical structures and reactions with stereo-selectivity COMP SYMPOSIUM. CHEMINFORMATICS Shape matching for browsing large database for activity APPENDIX 1. DIVISION OF CHEMICAL INFORMATION, ABSTRACTS APPENDIX 2. HERMAN SKOLNIK AWARD SYMPOSIUM

			221ST ACS NATIONAL MEETING AND EXPOSITION SAN DIEGO, CA, APRIL 1-5, 2001 INTRODUCTION NEWS, NEW PRODUCTS AND THE EXHIBITION PEOPLE ACCELRYS ACS PUBLICATIONS, CAS AND STN ADVANCED CHEMISTRY DEVELOPMENT (ACD) APPLERA CORPORATION ARGONAUT TECHNOLOGIES AURIGIN SYSTEMS BENTHAM SCIENCE PUBLISHERS BIOFOCUS BIOMEDNET BIO-RAD SADTLER BIOWISDOM CACHE GROUP FUJITSU CAMBRIDGE CRYSTALLOGRAPHIC DATA CENTRE (CCDC) CAMBRIDGESOFT CORPORATION (CS) CHEMAXON CHEMCONNECT CHEMICAL COMPUTING GROUP (CCG) CHEMINDUSTRY.COM CHEMNAVIGATOR.COM CHEMSYMPHONY CHEMWEB.COM COLLABORATIVE ELECTRONIC NOTEBOOK SYSTEMS ASSOCIATION (CENSA) COMGENEX CURRENT SCIENCE DAYLIGHT CHEMICAL INFORMATION SYSTEMS DERWENT INFORMATION DIALOG CORPORATION DISCOVERY PARTNERS INTERNATIONAL ELSEVIER SCIENCE FIZ KARLSRUHE GOLDEN HELIX GRAFFINITY ID BUSINESS SOLUTIONS INPHARMATICA INSTITUTE FOR SCIENTIFIC INFORMATION (ISI) JOHN WILEY & SONS LEADSCOPE LION BIOSCIENCE MDL INFORMATION SYSTEMS MINER3D FROM DIMENSION5 MOLECULAR SIMULATIONS INC. (MSI) NETGENICS OXFORD UNIVERSITY NFCR CENTRE FOR DRUG DISCOVERY ORGANIC SYNTHESES OXFORD MOLECULAR PERSONAL CHEMISTRY PROUS SCIENTIFIC ROYAL SOCIETY OF CHEMISTRY (RSC) SCHRÖDINGER SCIQUEST.COM SCITEGIC SCIVISION SIGMA-ALDRICH SIMULATIONS PLUS SPOTFIRE STRUCTURAL BIOINFORMATICS SYMYX TECHNOLOGIES SYNOPSYS SCIENTIFIC SYSTEMS THE SCIENTIFIC WORLD TRIPOS WAVEFUNCTION CINF AND COMP TECHNICAL PROGRAMMES CINF. OPEN MEETING OF THE ACS COMMITTEES ON CAS AND ACS PUBLICATIONS CINF SYMPOSIUM. WEB-BASED INFORMATION SOURCES I Keynote address: chemical information and the Web: past, present, and future Universal approach to Web-based chemistry using XML and CML ChemGuide and PublishersGuide: a novel portal concept From custom R&D Web implementations to fully operational e-commerce sites: technology and examples Traditional online services vs. the Web: do you get what you pay for? NIST computational chemistry comparison and benchmark database CINF SYMPOSIUM. WEB-BASED INFORMATION SOURCES II A tool for discovering structure-property-activity relationship knowledge Dymond linking: point-and-click structure and reaction searching MapMaker: a tool for product-based library optimisation Web-based tools for compound selection, library design, and compound acquisition CINF/CHEMICAL STRUCTURE ASSOCIATION SYMPOSIUM. ELECTRONIC CHEMISTRY PUBLISHING Chemistry preprint server: a revolution in chemistry communication Future of electronic chemistry publication Science of synthesis: transformation of a classical tertiary reference work for synthetic chemistry into a comprehensive electronic source of evaluated information Stanford University's HighWire Press: continuing to raise the bar in electronic journal publishing BTEC/BIOT/CINF SYMPOSIUM. PHARMAINFORMATICS: INTEGRATION OF BIOINFORMATICS AND CHEMINFORMATICS PharmaInformatics. perspectives on the integration and sharing of R&D data in a pharmaceutical/biotech environment Informatics challenges in chemical data storage, retrieval and mining are being met with the development of new cheminformatics technologies and tools Bridging cheminformatics and bioinformatics by using protein structures Multidimensional exploration into biochemical pathways Prediction of PGP transporter activity using calculated molecular properties CINF/COMP/MEDI SYMPOSIUM. ADVANCES IN 3D SEARCHING AND PHARMACOPHORES: APPLICATIONS Pharmacophore modelling investigation of all-trans retinoic acid inhibitors Pharmacophore-based molecular docking Design and synthesis of novel non steroidal anti-inflammatory drug of high selectivity to human cyclooxygenase-2 on the basis of QSAR studies CINF/COMP/MEDI SYMPOSIUM. ADVANCES IN 3D SEARCHING AND PHARMACOPHORES: NOVEL APPROACHES Shape and feature based approach to virtual library and database screening Topomer shape similarity searching of familiar compound databases Enhancements in Catalyst conformational model generation: scientific and testing considerations On validating 3-D diversity methods: introducing total pharmacophore diversity OSPPREYS: an oriented substituent pharmacophore property space CINF/COMP/MEDI SYMPOSIUM. STRUCTURE-BASED DATA MINING Structure-based data mining software for correlating compound classes and gene expression Asymmetric similarity in action Effective analysis of data mining results Inductive identification of good partial match queries for 3-D flex searching Feature selection for chemical structure data mining using MDL keys Analysing reaction information for combinatorial chemistry Virtual screening: how are we doing? Virtual screening: is data mining up to the challenge? Automated database tool for analysing screening hits SIV: A synergistic approach to the analysis of high-throughput screening data Structure based data mining of high throughput screening data APPENDIX 1. DIVISION OF CHEMICAL INFORMATION, ABSTRACTS

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