CHEMICAL INFORMATION AND COMPUTATION

2010, NUMBER ONE, 239TH ACS National Meeting, San Francisco, CA, Spring, 2010

2009, NUMBER TWO, 238TH ACS National Meeting, Washington, DC, Fall, 2009

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

Click here for past reports (2004-2007)


			CHEMICAL INFORMATION AND COMPUTATION 2010, NUMBER ONE 239th ACS National Meeting and Exposition San Francisco, CA, March 21-25, 2010 INTRODUCTION NEWS AND NEW PRODUCTS PEOPLE ACCELRYS ACCESS INNOVATIONS ADVANCED CHEMISTRY DEVELOPMENT (ACD/LABS) AMERICAN CHEMICAL SOCIETY ACS Publications Chemical Abstracts Service (CAS) ARGENTA DISCOVERY ARIANA PHARMA AUREUS PHARMA BIOFOCUS DPI BIOMED CENTRAL BIOMOLTECH BIO-RAD INFORMATICS BIOSOLVEIT BIOWISDOM CAMBRIDGE CRYSTALLOGRAPHIC DATA CENTRE (CCDC) CAMBRIDGESOFT CORPORATION CHEMAXON CHEMBL CHEMICAL COMPUTING GROUP (CCG) COLLABORATIVE DRUG DISCOVERY CRESSET BIOMOLECULAR DISCOVERY CWM GLOBAL SEARCH CYPROTEX DEEP WEB TECHNOLOGIES DOTMATICS EIDOGEN-SERTANTY ELSEVIER EVOLVUS FIZ CHEMIE BERLIN FIZ KARLSRUHE AND STN INTERNATIONAL IDBS INCHI TRUST INFOCHEM INFORMA, TAYLOR & FRANCIS, CRC PRESS INHIBOX IO INFORMATICS JOHN WILEY & SONS KNIME LINGUAMATICS MILLSIAN MINER3D MOLECULAR CONNECTIONS MOLECULAR MATERIALS INFORMATICS MOLECULAR NETWORKS MOLEGRO NATURE PUBLISHING GROUP NEXTMOVE SOFTWARE OPENEYE SCIENTIFIC SOFTWARE OPTIBRIUM PROQUEST QUESTEL ROYAL SOCIETY OF CHEMISTRY (RSC) ChemSpider SCHRÖDINGER SIMULATIONS PLUS SOCIETY FOR LABORATORY AUTOMATION AND SCREENING SPRINGER SCIENCE+BUSINESS MEDIA SUNSET MOLECULAR DISCOVERY SURECHEM SYMYX SOFTWARE TEMIS THALESNANO THE EDGE SOFTWARE CONSULTANCY THIEME PUBLISHING GROUP THOMSON REUTERS TIBCO SPOTFIRE TRIPOS WORLDWIDESCIENCE.ORG CINF AND COMP TECHNICAL PROGRAMMES VISUAL ANALYSIS OF CHEMICAL DATA Visual analyses for guiding compound selection and design Chem2bio2RDF. Semantic systems chemical biology iTunes for chemistry and biology: addressing usability in cheminformatics Interaction maps. Understanding compound pathway space PubChem. A public cheminformatics system for bioactivity analysis THE FUTURE OF SCHOLARLY COMMUNICATION. EVOLVING BUSINESS MODELS PLoS ONE: a new model for online journal publishing Impact of emerging economies on publishing Ensuring sustainability of scientific data resources: technologies and business models for the future Vision and strategy for the future of RSC Publishing Challenges facing the STM industry Vision and strategy for scholarly communication at the ACS THE FUTURE OF SCHOLARLY COMMUNICATION. TOWARDS WEB 2.0 Scholarly communication in the 21st Century: changing paradigms of communication and access oreChem project: semantic infrastructure and applications for chemistry scholarship Chemistry: computation, synthesis and communication Primary data for chemistry Papers to papers. The future of reading, storing, and producing chemical literature in an academic environment Socialised medicine. Medical publishing in the era of the read-write Web Scholarly communication between chemists and their uptake and use of Web 2.0 and other new technologies THE FUTURE OF SCHOLARLY COMMUNICATION. APPLICATION OF EMERGING TECHNOLOGIES CAS and ACS publications together, providing new pathways to chemical research Adding structure to publishing chemistry Under the hood: a technical view on publishing chemistry in the future Interactive publishing of crystal structure data. Bringing the data to life Science video journal to increase efficiency and standardisation in experimental research Nanopublication THE FUTURE OF SCHOLARLY COMMUNICATION. AUTHORING AND DISCOVERY TOOLS IUPAC InChI project: a status report Tools for the scholarly communication lifecycle Integrated language for chemical publication Chem4Word Capturing and publishing chemistry from the bench to paper: does Google Wave offer a solution? CAS REGISTRY: maintaining quality standards as scientific discovery accelerates Chempedia, a social medium for chemical information Enhancing discoverability across Royal Society of Chemistry content by integrating to ChemSpider, an online database of chemical structures THE FUTURE OF SCHOLARLY COMMUNICATION. PEER REVIEW AND IMPACT METRICS Peer review is not perfect but are the alternatives worse? Interactive open access publishing and public peer review: perspectives and effectiveness of transparency and self-regulation in scientific communication and quality assurance Eigenfactor: ranking and mapping the scholarly literature Applying domain expertise assessment to compound annotation for enhanced collaborations between chemists and biologists GENERAL PAPERS. ALGORITHMS AND TOOLKITS Chemical entity extraction and interpretation GREEN CHEMISTRY: MULTIDISCIPLINARY USE OF CHEMICAL INFORMATION RESOURCES From biochemical pathways to retrobiosynthesis SUSTAINABLE CHEMICAL INFORMATION EDUCATION THROUGH FACULTY AND LIBRARIAN PARTNERSHIPS Teaching students to use Reaxys in order to find synthetic methods for making benzilic acid from benzaldehyde OPEN MEETINGS OF THE ACS COMMITTEES ON CAS AND ACS PUBLICATIONS

			CHEMICAL INFORMATION AND COMPUTATION 2009, NUMBER TWO 238th ACS National Meeting and Exposition Washington, DC, August 16-20, 2009 INTRODUCTION NEWS AND NEW PRODUCTS PEOPLE ABACALAB ACCELRYS ADVANCED CHEMISTRY DEVELOPMENT (ACD/LABS) ALTORIS AMERICAN CHEMICAL SOCIETY ACS Publications Chemical Abstracts Service (CAS) ARGENTA DISCOVERY ARIANA PHARMA AUREUS PHARMA BIOFOCUS DPI BIOMED CENTRAL BIO-RAD: SPECTROSCOPY BIOSOLVEIT BIOWISDOM CAMBRIDGE CRYSTALLOGRAPHIC DATA CENTRE (CCDC) CAMBRIDGESOFT CORPORATION CARUS HMS CHEMAXON CHEMDIV CHEMICAL COMPUTING GROUP (CCG) CHEMISTRY CENTRAL CHEMNAVIGATOR CHEMPEDIA CHEMSPIDER COLLABORATIVE DRUG DISCOVERY CRESSET BIOMOLECULAR DISCOVERY CROSSREF CWM GLOBAL SEARCH CYPROTEX DEEP WEB TECHNOLOGIES DOTMATICS EIDOGEN-SERTANTY ELSEVIER EVOLVUS FIZ CHEMIE BERLIN FIZ KARLSRUHE AND STN INTERNATIONAL IDBS INCHI TRUST INFOCHEM INFORMA, TAYLOR & FRANCIS, CRC PRESS INHIBOX IO INFORMATICS JOHN WILEY & SONS KNIME KNOVEL CORPORATION LINGUAMATICS MOLECULAR CONNECTIONS MOLECULAR NETWORKS MOLEGRO MOLSOFT NATURE PUBLISHING GROUP NCI/CADD GROUP OPENEYE SCIENTIFIC SOFTWARE OPTIBRIUM PHARMATROPE PHARMAVALET PLOS ONE PROQUEST PUBMEDCENTRAL CANADA Q-CHEM QUESTEL ROYAL SOCIETY OF CHEMISTRY (RSC) SCHRÖDINGER SCITOUCH SIMBIOSYS SIMULATIONS PLUS SPRINGER SCIENCE+BUSINESS MEDIA SUNSET MOLECULAR DISCOVERY SURECHEM SYMYX SOFTWARE TEMIS THALESNANO THE EDGE SOFTWARE CONSULTANCY THIEME PUBLISHING GROUP THOMSON REUTERS TIBCO SPOTFIRE TRIPOS WOLTERS KLUWER HEALTH WORLDWIDESCIENCE.ORG CINF AND COMP TECHNICAL PROGRAMMES HERMAN SKOLNIK AWARD SYMPOSIUM (YVONNE MARTIN) Crystal structure information aids drug discovery and development Creating data resources for biology. Lessons from the PDB and the PSI SGKB Community Structure-Activity Resource: data repository to improve docking and scoring Bioactivity databases: both timely and timeless Trust…but verify! On the importance of experimental data curation prior to building (Q)SAR models Learning from a DRUG GURU: part of a new wave of cheminformatic analysis Hyperparametric modelling Can R-group virtual screening improve lead optimisation outcomes? Power to the people: integrating data and analysis in one easy application A probabilistic approach to compound subset selection for virtual and high-throughput screening Application of belief theory to similarity data fusion for use in analogue searching and lead hopping Ligand-based drug discovery in an era of structure-based drug discovery CHEMICAL TEXT MINING AND PUBLIC MOLECULAR DATABASES Linking public and commercial chemical data: ChemSpider and SureChem Building an integrated system for chemistry markup and online publishing integrated to online chemistry resources Turning mining inside out ChemReader. A tool for extracting chemical structure information from digital raster images Exploiting a hidden treasure: automated chemical entity recognition in Chemisches Zentralblatt ChemXSeer. A cyberinfrastructure for environmental chemical kinetics Reliable reactions and stable structures FEDERATED SEARCH Federated search. An in-depth introduction Scitopia.org: a case study on using federated search to enable science and engineering research SeerSuite for distributed indexing, federated search, and meta search Delivering content to end users at their point of need means going beyond federated search 21st century library: the preferred starting point for serious research? Using federated search to improve your ROI and boost research capabilities Seeking solutions with federated search tools Fedora. A network overlay approach to federated searching Fee-based abstracting and indexing services versus free federated searching One search, many answers. Bringing together results from multiple databases through the DiscoveryGate platform Federated search in commercial and non-commercial structure and reaction databases: a flexible approach OPEN MEETINGS OF THE ACS COMMITTEES ON CAS AND ACS PUBLICATIONS

			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

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