CHEMICAL INFORMATION AND COMPUTATION

2012, NUMBER TWO, 244th ACS National Meeting, Philadelphia, PA, Fall, 2012

2012, NUMBER ONE, 243rd ACS National Meeting, San Diego, CA, Spring, 2012

2011, NUMBER TWO, 242ND ACS National Meeting, Denver, CO, Fall, 2011

2011, NUMBER ONE, 241ST ACS National Meeting, Anaheim, CA, Spring, 2011

2010, NUMBER TWO, 240TH ACS National Meeting, Boston, MA, Fall, 2010

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

Click here for past reports (2005-2008)


			CHEMICAL INFORMATION AND COMPUTATION 2012 NUMBER TWO. 244TH ACS NATIONAL MEETING AND EXPOSITION, PHILADELPHIA, PA, AUGUST 19-23, 2012 INTRODUCTION NEWS AND NEW PRODUCTS PEOPLE ACCELRYS ACCESS INNOVATIONS ACD/LABS AMERICAN CHEMICAL SOCIETY ACS Publications Chemical Abstracts Service (CAS) ARGENTA ARXIV BINOCULAR VISION BIOFOCUS BIO-RAD INFORMATICS CAMBRIDGE CRYSTALLOGRAPHIC DATA CENTRE (CCDC) CERTARA CHEMAXON CHEMBL CHEMDIV CHEMICAL COMPUTING GROUP (CCG) COMPCHEM SOLUTIONS CRESSET CROSSREF DEEP WEB TECHNOLOGIES DOTMATICS EIDOGEN-SERTANTY ELSEVIER Reaxys SciVerse Hub ScienceDirect Scopus SciVal EVOTEC FIZ CHEMIE BERLIN FIZ KARLSRUHE AND STN INTERNATIONAL GGA SOFTWARE SERVICES ICHEMLABS IDBS INFOCHEM INHIBOX INSTEM OMNIVIZ IO INFORMATICS JOHN WILEY & SONS KNIME LHASA LIMITED LINGUAMATICS MOLECULAR MATERIALS INFORMATICS MOLEGRO NATURE PUBLISHING GROUP AND DIGITAL SCIENCE NEXTMOVE SOFTWARE OPENEYE SCIENTIFIC SOFTWARE OPEN PHACTS OPTIBRIUM ORCID P-D-R PHARMA DOCUMENTATION RING PERKINELMER INFORMATICS PISTOIA ALLIANCE PROQUEST PUBCHEM PUBMED CENTRAL Q-CHEM ROYAL SOCIETY OF CHEMISTRY (RSC) RSC Publishing ChemSpider SCHRÖDINGER SCILLIGENCE SIMBIOSYS SIMULATIONS PLUS SPRINGER SCIENCE+BUSINESS MEDIA BioMed Central and Chemistry Central TEMIS THALESNANO THE EDGE SOFTWARE CONSULTANCY THOMSON REUTERS Cortellis Drug repositioning EndNote Life Science Partners ORCID Thomson Innovation Web of Knowledge TIBCO SPOTFIRE CINF AND COMP TECHNICAL PROGRAMMES HUNTING FOR HIDDEN TREASURES: CHEMICAL INFORMATION IN PATENTS AND OTHER DOCUMENTS Mission impossible? Computer aided extraction of generic chemical structures from patents: a critical review of the technologies applied and some results of the Theseus project “ChemProspector” Chemical text mining for current awareness of pharmaceutical patents Periscope system for encoding and searching chemical Markush structures Analysing exemplified and Markush Structures in patents Recent developments in the CLiDE tool for extraction of chemical structure data from patents and other documents Advances in automatic chemical spelling correction Automated extraction of structure-activity relationships from chemistry patents From chaos to order: collecting chemical and biologic information in the documentation space Exploring and visualisation of chemistry in patents with Marvin and Instant JChem SureChem: integrating patent chemistry with public and private non-patent research resources Bringing structures to the disorder: adding chemical intelligence to unstructured documents Approaches for extraction and “digital chromatography” of chemical data - a perspective from the RSC Delivering an online service for validating and standardising chemical structure files using the ChemSpider platform SCRIPDB: a portal for easy access to syntheses, chemicals, and reactions in patents CWM Global Search: the Internet search engine for chemists and biologists Extracting chemical information in a corporate environment with JChem for SharePoint Federated chemical searching across SharePoint and E-Notebook OPEN NOTEBOOK SCIENCE, OPEN CHEMISTRY, ELECTRONIC LABORATORY NOTEBOOK (ELN) Evaluating the quality and performance of automatic atom mapping algorithms CHEMINFORMATICS AND DRUG REPURPOSING Drug repurposing and multi-targeted drug design are the positive faces of failures in reductionist mechanistic drug design PERSPECTIVES IN APPLIED COMPUTATIONAL METHODS Stifling of large pharma innovation through institutionalised mediocrity: consultants, gatekeepers, and uncrowned kings HERMAN SKOLNIK AWARD SYMPOSIUM HONOURING HENRY RZEPA AND PETER MURRAY-RUST Introduction Visualisation Authoring and ELNs Blogs Statistics and property prediction Open chemistry Artificially intelligent chemists Computational chemistry and NMR Natural language processing and the Semantic Web Exploration and analysis InChI and databases on the Web Conclusion References EIGHTH GERMAN CONFERENCE ON CHEMINFORMATICS, NOVEMBER 11-13, 2012, GOSLAR, GERMANY Reproducibility in cheminformatics and computational chemistry research. Certainly we can do better than this The long and winding road to chemical information TWO POSTERS FROM EUROQSAR 2102 AND ACS FALL 2012 Novel antimalarial drug candidates generated in silico by analysis of public HTS data Finally, a user-friendly way of computing and presenting individual group contributions to polyprotic ionisation of drugs

			CHEMICAL INFORMATION AND COMPUTATION 2012 NUMBER ONE. 243rd ACS NATIONAL MEETING AND EXPOSITION, SAN DIEGO, CA, MARCH 25-29, 2012 INTRODUCTION NEWS AND NEW PRODUCTS PEOPLE ACCELRYS ACCESS INNOVATIONS ACD/LABS ACELOT AKOS CONSULTING & SOLUTIONS ALTORIS AMERICAN CHEMICAL SOCIETY ACS Publications Chemical Abstracts Service (CAS) ARGENTA BIOFOCUS BIO-RAD INFORMATICS BIOSOLVEIT CAMBRIDGE CRYSTALLOGRAPHIC DATA CENTRE (CCDC) CARLSBAD CHEMAXON CHEMBL CHEMDIV CHEMICAL COMPUTING GROUP (CCG) CRESSET CROSSREF CWM GLOBAL SEARCH DEEP WEB TECHNOLOGIES DELTASOFT DOTMATICS EIDOGEN-SERTANTY ELSEVIER Reaxys SciVerse Hub SciVerse Applications SciVerse ScienceDirect SciVerse Scopus SciVal TargetInsights EVOTEC FIZ CHEMIE BERLIN FIZ KARLSRUHE AND STN INTERNATIONAL IDBS INCHI TRUST INFOCHEM INHIBOX INSTEM SAFETY INTELLIGENCE PROGRAM (SIP) INTEGRATED CHEMISTRY DESIGN (CHIRYS) IO INFORMATICS JOHN WILEY & SONS KNIME LINGUAMATICS MINER3D MOLECULAR CONNECTIONS MOLECULAR MATERIALS INFORMATICS NATURE PUBLISHING GROUP AND DIGITAL SCIENCE NEXTMOVE SOFTWARE OPENEYE SCIENTIFIC SOFTWARE OPEN PHACTS OPTIBRIUM PERKINELMER INFORMATICS PISTOIA ALLIANCE PROQUEST PUBCHEM Q-CHEM QUESTEL ROYAL SOCIETY OF CHEMISTRY (RSC) RSC Publishing ChemSpider SCHRÖDINGER SCILLIGENCE SIMBIOSYS SIMULATIONS PLUS SPRINGER SCIENCE+BUSINESS MEDIA BioMed Central and Chemistry Central SUNSET MOLECULAR DISCOVERY TALETE TEMIS THALESNANO THE EDGE SOFTWARE CONSULTANCY THIEME THOMSON REUTERS Cortellis Web of Knowledge Intellectual property CMR International ScholarOne TIBCO SPOTFIRE TRIPOS CINF AND COMP TECHNICAL PROGRAMMES DRUG POLYPHARMACOLOGY PREDICTION AND DESIGN Polypharmacology, drug repurposing and collaborative drug discovery: shining light or flash in the pan? High accuracy polypharmacology models for large datasets QSARome of GPCRs BEYOND SMALL MOLECULES: PUSHING THE ENVELOPE FOR CHEMICAL STRUCTURE REPRESENTATION New strategies to normalise chemical structure representations and weed-out impractical small molecules Efficient perception of proteins and nucleic acids from atomic connectivity Organisation and analysis of information for biotherapeutics research Markush structure usability in patent and combinatorial chemistry: new approaches and software tools New developments in Markush structure searching Representing and retrieving non-specific structures RECENT ADVANCES IN REACTION SEARCHING Synthetic information challenges for the medicinal chemist SOS 4.0. Advances in text, structure, and reaction searching Automated extraction of reactions from the patent literature Efficient searching and similarity of unmapped reactions. Applications to pharmaceutical ELN analysis Novel tools and techniques in reaction searching: "Name Reaction" and "All-in-one" reaction searches Finding synthetic chemistry in global literature and patents Updated tools, techniques and data sources for effective reaction retrieval in support of synthetic methodology and drug discovery Extremely rapid searching of in-house reaction databases. Turning ELN data into a searchable library Understanding search results. From a single reaction to scope and limitations of the reaction route in the ChemInform Reaction Library (CIRX) Dealing with chemical reality. Handling reactions plus associated data and branching reaction schemes Reaction searching for compounds which do not even exist yet Helping you make the right choices for your next synthetic route Advanced reaction searching: a comprehensive treatment of stereoselectivity in reactions INCHI SYMPOSIUM IUPAC InChI project. A status report Great promise of navigating the Internet using InChIs InChI names and keys: do they add value to commercial software and databases? Use of InChI in wikis InChI here, InChI there, InChIs everywhere Past, present and future of the InChI Trust InChIKey insertion technique for compound-specific and any-compound proximity search Exploring almost every InChI of nature.com

			CHEMICAL INFORMATION AND COMPUTATION 2011, NUMBER TWO 242nd ACS National Meeting and Exposition Denver, CO, August 28 - September 1, 2011 INTRODUCTION NEWS AND NEW PRODUCTS PEOPLE ABACALAB ACCELRYS ACCESS INNOVATIONS ACD/LABS AKOS CONSULTING & SOLUTIONS AMERICAN CHEMICAL SOCIETY ACS Publications Chemical Abstracts Service (CAS) ARGENTA AUREUS SCIENCES BIOFOCUS BIOMED CENTRAL Chemistry Central BIO-RAD INFORMATICS BIOWISDOM CAMBRIDGE CRYSTALLOGRAPHIC DATA CENTRE (CCDC) CHEMAXON CHEMBL CHEMBRIDGE CHEMDIV CHEMICAL COMPUTING GROUP (CCG) COSMOLOGIC CRESSET CROSSREF CWM GLOBAL SEARCH DAYLIGHT CHEMICAL INFORMATION SYSTEMS DEEP WEB TECHNOLOGIES DELTASOFT DOTMATICS EIDOGEN-SERTANTY ELSEVIER SciVerse Reaxys EVOTEC FIZ CHEMIE BERLIN FIZ KARLSRUHE AND STN INTERNATIONAL FQS POLAND (FUJITSU) GGA SOFTWARE SERVICES ICHEMLABS IDBS INCHI TRUST INFOCHEM INFORMA, TAYLOR & FRANCIS, CRC PRESS IO INFORMATICS JOHN WILEY & SONS KNIME LABARCHIVES LINGUAMATICS MAX-RECALL METAMOLECULAR MINER3D MOLECULAR CONNECTIONS MOLECULAR MATERIALS INFORMATICS MOLECULAR NETWORKS MOLEGRO MOLSOFT NATURE PUBLISHING GROUP Digital Science NIH OPEN PHACTS OPENEYE SCIENTIFIC SOFTWARE OPTIBRIUM ORCID PERKINELMER INFORMATICS PHARMA DOCUMENTATION RING PISTOIA ALLIANCE PRESTWICK CHEMICAL PROQUEST Serials Solutions Dialog Q-CHEM QUESTEL ROYAL SOCIETY ROYAL SOCIETY OF CHEMISTRY (RSC) ChemSpider SCHRÖDINGER SCILLIGENCE SIMBIOSYS SIMULATIONS PLUS SPRINGER SCIENCE+BUSINESS MEDIA TEMIS THALESNANO THE EDGE SOFTWARE CONSULTANCY THIEME THOMSON REUTERS TIBCO SPOTFIRE TRIPOS WOLTERS KLUWER HEALTH AND PHARMA SOLUTIONS CINF AND COMP TECHNICAL PROGRAMMES CHEMINFORMATICS ASPECTS OF HIGH THROUGHPUT SCREENING: FROM ROBOTS TO MODELS Open repository for chemical structure and biology activity information Large-scale data analysis of bioactivity information in PubChem using 2D and 3D chemical similarity Evolution of the Broad chemical biology informatics platform: from screening to lead optimisation Probabilistic substructure mining from small-molecule screens CHEMISTRY IN MOBILE SPACES Chemistry in the hand: the delivery of structure databases and spectroscopy gaming on mobile devices SciFinder mobile: innovation for today's chemical researchers Useful and fun chemistry on the go Nature of publishing anytime, anyplace, anywhere Current and emerging mobile technologies at ACS Publications Riding the mobile wave ChemWriter: enabling cross-platform mobile chemistry applications through Web standards HERMAN SKOLNIK AWARD SYMPOSIUM HONOURING ALEXANDER ("SANDY") LAWSON. INFORMATION SERVICES IN CHEMICAL SCIENCES. PERSPECTIVES The information century and the learned society Beyond the journal: innovation in 21st century publishing ChemSpider: does community engagement work to build a quality online resource for chemists? Riding the wave: TIB's strategy in the context of non-textual materials Discovering drugs: generating pharmacologically relevant leads that target disease From data to knowledge capture and retrieval in medicinal chemistry; if we only knew what we already know Enriched research documents at the cutting edge: when research papers no longer make sense on paper Reading the e-leaves Challenges and opportunities in preserving the scientific record: Reaxys and beyond CHEMINFORMATICS GENERAL PAPERS Structure representations in public chemistry databases: the challenges of validating the chemical structures for 200 top-selling drugs Merging small molecule compound libraries of Bayer HealthCare AG and Schering AG RInChIs and reactions CAS learning solutions: responding to customer needs worldwide OPEN MEETINGS OF THE ACS COMMITTEES ON CAS AND ACS PUBLICATIONS SEVENTH GERMAN CONFERENCE ON CHEMINFORMATICS, NOVEMBER 6-8, 2011, GOSLAR, GERMANY Cheminformatics in drug development ChemProspector and generic structures: advanced mining and searching of chemical content

			CHEMICAL INFORMATION AND COMPUTATION 2011, NUMBER ONE 241ST ACS National Meeting and Exposition Anaheim, CA, March 27-31, 2011 INTRODUCTION NEWS AND NEW PRODUCTS PEOPLE ACCELRYS ACCESS INNOVATIONS ACD/LABS AKOS CONSULTING & SOLUTIONS AMERICAN CHEMICAL SOCIETY ACS Publications Chemical Abstracts Service (CAS) ARGENTA ARIANA PHARMA AUREUS SCIENCES BIOFOCUS BIOMED CENTRAL Chemistry Central BIOSOLVEIT BIOWISDOM CAMBRIDGE CRYSTALLOGRAPHIC DATA CENTRE (CCDC) CAMBRIDGESOFT CORPORATION CHEMAXON CHEMBL CHEMDIV CHEMICAL COMPUTING GROUP (CCG) CIT COLLABORATIVE DRUG DISCOVERY CRESSET CROSSREF CWM GLOBAL SEARCH DEEP WEB TECHNOLOGIES DOTMATICS EIDOGEN-SERTANTY ELSEVIER EPA DATABASES EVOTEC FIZ CHEMIE BERLIN FIZ KARLSRUHE AND STN INTERNATIONAL GGA SOFTWARE SERVICES IDBS INFOCHEM INFORMA, TAYLOR & FRANCIS, CRC PRESS INHIBOX IO INFORMATICS JOHN WILEY & SONS KNIME LABARCHIVES LABTRONICS LINGUAMATICS MARTINDALE MEDIT MERCK INDEX MOLECULAR CONNECTIONS MOLECULAR MATERIALS INFORMATICS MOLECULAR NETWORKS MOLEGRO MOLPLEX MOLSOFT NATURE PUBLISHING GROUP NIH OPEN PHACTS OPENEYE SCIENTIFIC SOFTWARE OPTIBRIUM PISTOIA ALLIANCE PLOS PRAXEON PROQUEST Serials Solutions Dialog Q-CHEM QUESTEL ROYAL SOCIETY OF CHEMISTRY (RSC) ChemSpider SCHRÖDINGER SCIENCECINEMA SIMBIOSYS SIMULATIONS PLUS SPRINGER SCIENCE+BUSINESS MEDIA TEMIS THALESNANO THE EDGE SOFTWARE CONSULTANCY THOMSON REUTERS TIBCO SPOTFIRE TRIPOS WOLTERS KLUWER WORLDWIDESCIENCE.ORG CINF AND COMP TECHNICAL PROGRAMMES 50 YEARS OF COMPUTERS IN ORGANIC CHEMISTRY: SYMPOSIUM IN HONOUR OF JAMES B. HENDRICKSON James Hendrickson. A life-long quest for systematising organic synthesis. Reaction classification, an enduring success story Back to the future of synthesis planning: how new technology and new resources revitalise the vision of computer aided synthesis design OPEN DATA, OPEN SCIENCE, OPEN KNOWLEDGE Open data and the Panton Principles Making priors a priority Ensuring sustainability of a comprehensive and highly curated scientific data resource Visual search in scientific research data CHALLENGES IN INDUSTRIAL COMPUTATIONAL METHODS Where is the value in commercial software? Sociology of pharmaceutical research: challenges in the interpretation, understanding, and use of drug discovery data INTERNET AND CHEMISTRY: SOCIAL NETWORKING Collaborative agile Internet projects: the green chain reaction Re-imagining scientific communication for the 21st century: is chemistry low hanging fruit or the worst-case scenario? Quixote: an Internet project to build a distributed open knowledge base for quantum chemistry Catching the mobile wave Chemistry in your pocket: shrinking cheminformatics applications for mobile devices Adding chemistry to Web pages and predicted data and links to structures: chemicalize.org How the Web has weaved a web of interlinked chemistry data What is the Internet doing to chemistry and our brains? Bridging the gap: publishing and consuming the scientific literature in a digital, device-agnostic world Open access in chemistry: information wants to be free? OpenTox: an open-source Web Service platform for toxicity prediction CAS Registry: maintaining the gold standard for chemical substance information Evolution of the science journal and the chemical publication Automated semantic data embargo and publication by the CLARION project Chemical e-commerce Waiting on the chemical Internet Rapid dissemination of chemical information for people and machines using Open Notebook Science OPEN MEETINGS OF THE ACS COMMITTEES ON CAS AND ACS PUBLICATIONS

			CHEMICAL INFORMATION AND COMPUTATION 2010, NUMBER TWO 240th ACS National Meeting and Exposition Boston, MA, August 22-26, 2010 INTRODUCTION NEWS AND NEW PRODUCTS PEOPLE ACCELRYS ACCESS INNOVATIONS ADVANCED CHEMISTRY DEVELOPMENT (ACD/LABS) AKOS CONSULTING & SOLUTIONS ALTORIS AMERICAN CHEMICAL SOCIETY ACS Publications Chemical Abstracts Service (CAS) ARGENTA DISCOVERY ARIANA PHARMA AUREUS PHARMA BIOFOCUS BIOMED CENTRAL Chemistry Central BIO-RAD INFORMATICS BIOSOLVEIT BIOWISDOM CAMBRIDGE CRYSTALLOGRAPHIC DATA CENTRE (CCDC) CAMBRIDGESOFT CORPORATION CHEMAXON CHEMBL CHEMDIV CHEMICAL COMPUTING GROUP (CCG) COLLABORATIVE DRUG DISCOVERY CRESSET BIOMOLECULAR DISCOVERY CROSSREF CWM GLOBAL SEARCH CYPROTEX DEEP WEB TECHNOLOGIES DOTMATICS EIDOGEN-SERTANTY ELSEVIER EVOLVUS EVOTEC 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 MEDIT MINER3D MOLECULAR CONNECTIONS MOLECULAR MATERIALS INFORMATICS MOLECULAR NETWORKS MOLEGRO MOLSOFT NATURE PUBLISHING GROUP OPENEYE SCIENTIFIC SOFTWARE OPTIBRIUM PROQUEST QUESTEL ROYAL SOCIETY OF CHEMISTRY (RSC) ChemSpider SCHRÖDINGER SCIENCE.GOV SCITOUCH SIMBIOSYS SIMULATIONS PLUS SPRINGER SCIENCE+BUSINESS MEDIA SUNSET MOLECULAR DISCOVERY SYNAPTIC SCIENCE TEMIS THALESNANO THE EDGE SOFTWARE CONSULTANCY THIEME PUBLISHING GROUP THOMSON REUTERS TIBCO SPOTFIRE TRIPOS VLIFE SCIENCES TECHNOLOGIES XCITR CINF AND COMP TECHNICAL PROGRAMMES DATA-INTENSIVE DRUG DESIGN Strategies for the identification and generation of informative compound sets Public-domain data resources at the European Bioinformatics Institute and their use in drug discovery Decision making in the face of complicated drug discovery data using the Novartis system for virtual medicinal chemistry (FOCUS) Integrating chemical and biological data. Insights from 10 years of VERDI Collaborative database and computational models for tuberculosis drug discovery decision making Data drive life sciences. The pyramids meet the Tower of Babel Design principles for diversity-oriented synthesis: facilitating downstream discovery with upfront design Overview of data-intensive drug design THE JOURNAL OF CHEMICAL INFORMATION AND MODELING'S 50TH ANNIVERSARY SYMPOSIUM From canonical numbering to the analysis of enzyme-catalysed reactions: 32 years of publishing in JCIM (JCICS) Fifteen years of JCICS Fifteen years in chemical informatics: Lessons from the past, ideas for the future Applications of wavelets in virtual screening Privileged substructures revisited. Target community selective scaffolds Automated retrosynthetic analysis: an old flame rekindled Configurational entropy and mechanical stress in molecular recognition (abstract and reference) Advancing anthrax toxin countermeasures using topomeric searching and virtual screening methodologies (abstract and reference) Model-free druglike filters Chemocentric informatics: enabling bioactive compound discovery through structural hypothesis fusion Computers and drug discovery: from duds to $5B drugs Weighting and fusion methods for similarity-based virtual screening HERMAN SKOLNIK AWARD SYMPOSIUM (TONY HOPFINGER). THE MARRIAGE, OR AT LEAST DATING, OF MOLECULAR SIMULATION AND MODELING WITH QSAR ANALYSIS. EXPLORING CHEMOMETRIC METHODS Engineering and 3D protein-ligand interaction scaling of 2D fingerprints Telling the good from the bad and the ugly. The challenge of evaluating pharmacophore model performance Computer-aided drug discovery RECENT PROGRESS IN CHEMICAL STRUCTURE REPRESENTATION Recent IUPAC recommendations for chemical structure representation: an overview Status of the InChI and InChIKey algorithms Self-contained sequence representation (SCSR). Bridging the gap between bioinformatics and cheminformatics Representation of Markush structures. From molecules toward patents CSRML. A new markup language definition for chemical substructure representation

			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

This page last updated on 6th February 2013.