CHEMICAL INFORMATION AND COMPUTATION

2009, NUMBER ONE, 237TH ACS National Meeting, Salt Lake City, Utah, Spring, 2009
2008, NUMBER TWO, 236TH ACS National Meeting, Philadelphia, PA, Fall, 2008
2008, NUMBER ONE, 235TH ACS National Meeting, New Orleans, LA, Spring, 2008
2007, NUMBER TWO, 234TH ACS National Meeting, Boston, MA, Fall, 2007
2007, NUMBER ONE, 233RD ACS National Meeting, Chicago, Il, Spring, 2007
Click here for past reports (2003-2006)


CHEMICAL INFORMATION AND COMPUTATION 2009, NUMBER ONE
237th ACS National Meeting and Exposition
Salt Lake City, Utah, March 22-26, 2009

INTRODUCTION

NEWS AND NEW PRODUCTS

PEOPLE
ABACALAB
ACCELRYS
ADVANCED CHEMISTRY DEVELOPMENT (ACD/LABS)
AKOS GMBH
AMERICAN CHEMICAL SOCIETY
ACS Publications
Chemical Abstracts Service (CAS)
ARGENTA DISCOVERY
AUREUS PHARMA
BIOFOCUS DPI
BIOMED CENTRAL AND OPEN ACCESS
BIOSOLVEIT
BIOWISDOM
CAMBRIDGE CRYSTALLOGRAPHIC DATA CENTRE (CCDC)
CAMBRIDGESOFT CORPORATION
CHEMAXON
CHEMDIV
CHEMICAL COMPUTING GROUP (CCG)
CHEMISTRY CENTRAL
CHEMNAVIGATOR
CHEMSPIDER
COLLABORATIVE DRUG DISCOVERY
CRESSET BIOMOLECULAR DISCOVERY
CYPROTEX
DEEP WEB TECHNOLOGIES
DELTASOFT
DOTMATICS
EIDOGEN-SERTANTY
ELSEVIER
EVOLVUS
FIZ CHEMIE BERLIN
FIZ KARLSRUHE AND STN INTERNATIONAL
IDBS
INFOCHEM
INFORMA, TAYLOR & FRANCIS, CRC PRESS
INFORMATION WORLD REVIEW
INFORSENSE
IO INFORMATICS
JOHN WILEY & SONS
KNOVEL CORPORATION
LEADSCOPE
LINGUAMATICS
MICROSOFT
MOLECULAR CONNECTIONS
MOLECULAR NETWORKS
MOLEGRO
MOLSOFT
NATURE PUBLISHING GROUP
NCI/CADD GROUP
NIH TRND PROGRAMME
PATERRA
PROQUEST
PYTHON PRESCRIPTION (PYRX)
Q-CHEM
QUESTEL
ROYAL SOCIETY OF CHEMISTRY (RSC)
SCHRÖDINGER
SCITOPIA.ORG
SIMBIOSYS
SIMULATIONS PLUS
SPRINGER SCIENCE+BUSINESS MEDIA
SUNSET MOLECULAR DISCOVERY
SYMYX SOFTWARE
SYNAPTIC SCIENCE
THALESNANO
THE EDGE SOFTWARE CONSULTANCY
THIEME PUBLISHING GROUP
THOMSON REUTERS
TIBCO SPOTFIRE
TRIPOS INTERNATIONAL
WORLDWIDESCIENCE.ORG

CINF AND COMP TECHNICAL PROGRAMMES

THE ADOPTION AND USE OF THE IUPAC INCHI/INCHIKEY

The history, evolution, and adoption of the IUPAC InChI/InChIKey
Going a mile InChI by InChI. Enabling online chemistry at ChemSpider
Development and use of a molecular structure ontology
Project Prospect and the InChI
InChI as a publishing application
Use and utility of InChI in PubChem
InChIKeys as standard global identifiers in chemistry web services
Chemical journal publishing in an online world
InChI/InChIKey versus NCI/CADD Identifiers. A comparison


LIBRARY DESIGN, SEARCH METHODS AND APPLICATIONS OF FRAGMENT-BASED DRUG DESIGN

Fragment library design. What have we learned so far?
De novo design using reaction vectors. Application to library design
Virtual screening for fragment-based drug discovery
Reagent-based fragment space for hit generation
Design and application of fragment libraries for protein crystallography


ADAPTIVE SCORING FUNCTIONS

At what point does docking morph into 3D QSAR?

DRUG DISCOVERY

Accurate prediction of logD and hERG liability by pharmacophore fingerprint QSAR (pFPQSAR) for drug discovery in GSK

GENERAL

Text mining for chemistry and building a public platform for document markup
Extending the scope of journal articles. Certifying and publishing experimental data
Ontologies for nanotechnology
Pistoia Alliance. Emerging cross pharma collaboration
Development of test systems for pharmacophore elucidation
Cleaning up chemistry for the pharma industry. Delivering a flexible platform for interrogating the FDA DailyMed website


OPEN MEETINGS OF THE ACS COMMITTEES ON CAS AND ACS PUBLICATIONS


PRESENTATIONS SPONSORED BY ELSEVIER

A synthetic chemist's first impressions of Reaxys
Medicinal chemistry today. Challenges aplenty


CHEMICAL INFORMATION AND COMPUTATION 2008, NUMBER TWO
236th ACS National Meeting and Exposition
Philadelphia, PA, August 17-21, 2008

INTRODUCTION

NEWS AND NEW PRODUCTS

PEOPLE
ABACALAB
ACCELRYS
ACS PUBLICATIONS AND CHEMICAL ABSTRACTS SERVICE (CAS)
ADVANCED CHEMISTRY DEVELOPMENT (ACD/LABS)
AKOS GMBH
ASSAY DEPOT
AUREUS PHARMA
BIOFOCUS DPI
BIOMED CENTRAL
BIOMOLTECH
BIO-RAD LABORATORIES, INFORMATICS DIVISION
BIOSOLVEIT
BIOWISDOM
CAMBRIDGE CRYSTALLOGRAPHIC DATA CENTRE (CCDC)
CAMBRIDGESOFT CORPORATION
CHEMAXON
CHEMBRIDGE
CHEMDIV
CHEMICAL COMPUTING GROUP (CCG)
CHEMISTRY CENTRAL
CHEMNAVIGATOR
CITESEERX
CHEMSPIDER
COLLABORATIVE DRUG DISCOVERY
CYPROTEX
DEEP WEB TECHNOLOGIES
DELTASOFT
DOTMATICS
ELSEVIER
FIZ CHEMIE BERLIN
FIZ KARLSRUHE AND STN INTERNATIONAL
IDBS
INFOCHEM
INFORMA, TAYLOR & FRANCIS, CRC PRESS
INFORSENSE
INHIBOX
IO INFORMATICS
JOHN WILEY & SONS
KNOVEL CORPORATION
LABORATREE
LEADSCOPE
LINGUAMATICS
MICROSOFT CHEM4WORD PROJECT
MINER3D
MOLECULAR CONNECTIONS
MOLECULAR NETWORKS
MOLEGRO
NATURE PUBLISHING GROUP
NIH ROADMAP
OPEN EYE SCIENTIFIC SOFTWARE
PROQUEST
QUESTEL
ROYAL SOCIETY OF CHEMISTRY (RSC)
SCHRÖDINGER
SCIENCE.GOV
SCIWIT
SIMBIOSYS
SIMULATIONS PLUS
SPRINGER SCIENCE+BUSINESS MEDIA
SUNSET MOLECULAR DISCOVERY
SYMYX SOFTWARE
SYNAPTIC SCIENCE
TEMIS
THALESNANO
THE EDGE SOFTWARE CONSULTANCY
THIEME PUBLISHING GROUP
THOMSON REUTERS
TIBCO SPOTFIRE
TRIPOS INTERNATIONAL
UK PUBMED CENTRAL
WOLTERS KLUWER HEALTH

CINF AND COMP TECHNICAL PROGRAMMES

HERMAN SKOLNIK AWARD SYMPOSIUM; AWARDEE GERRY MAGGIORA

Game theory and biochemical networks
Modelling chemical reactivity in metabolism and degradation reactions
Optimised coverage of ring-system and functional-group chemotypic environments in a screening library
Techniques for effective integrated access to large compound-oriented drug discovery databases
Understanding holistic approaches in molecular similarity analysis
2D- versus 3D-similarity studies in combinatorial and other compound libraries
An integrated desktop computing environment for medicinal and computational chemists
The similarity-property principle and beyond
Fuzzy Set Theory: a tool for soft modelling in chemical and bioinformatics


DATA MINING AND TEXT MINING APPROACHES TO DRUG DISCOVERY

Accurate and fast virtual screening using 3D pharmacophore queries
Hierarchical clustering of chemical structures by maximum common substructures
Searching fragment spaces with feature trees
Finding drug information in integrated chemistry and life sciences databases: PubChem and DiscoveryGate
Using text mining and crowd-sourced curation to build a structure-centric community for chemists
Text mining for cheminformatics applications
Mining, storage, retrieval: the challenge of integrating cheminformatics with chemical structure recognition in text and images
Automated extraction of chemical structures in large text corpora
Chemical data mining in documents
Optical Structure Recognition Application (OSRA)
Introducing CLiDE Pro

ADME INFORMATICS. CONVERTING RAW DATA TO USEFUL KNOWLEDGE FOR DRUG DISCOVERY

Processing drug discovery raw data collaboratively and openly using Open Notebook Science
Can a free access structure-centric community for chemists benefit drug discovery?

PREDICTIVE PROPERTIES

Effect of ionisation on lipophilicity
Enhancements to CAS' predicted properties coverage

CINF GENERAL PAPERS

A new, automated retrosynthetic search engine: ARChem

OPEN MEETINGS OF THE ACS COMMITTEES ON CAS AND ACS PUBLICATIONS

POSTERS

Working with IUPAC names using ChemAxon tools


CHEMICAL INFORMATION AND COMPUTATION 2008, NUMBER ONE
235th ACS National Meeting and Exposition
New Orleans, LA, April 6-10, 2008

INTRODUCTION

NEWS AND NEW PRODUCTS

PEOPLE
ACCELRYS
ACS PUBLICATIONS AND CHEMICAL ABSTRACTS SERVICE (CAS)
ADVANCED CHEMISTRY DEVELOPMENT (ACD/LABS)
AKOS GMBH
ALTORIS (CHEMAPPS)
ARGENTA DISCOVERY
ARIANA PHARMA
ASSAY DEPOT
BIOCHEMICAL INFOMETRICS
BIOFOCUS DPI
BIOMED CENTRAL (OPEN ACCESS NEWS)
BIO-RAD LABORATORIES, INFORMATICS DIVISION
BIOSOLVEIT
BIOWISDOM
CAMBRIDGE CRYSTALLOGRAPHIC DATA CENTRE (CCDC)
CAMBRIDGESOFT CORPORATION
CHEMAXON
CHEMDIV
CHEMICAL COMPUTING GROUP (CCG)
CHEMISTRY CENTRAL
CHEMNAVIGATOR
CHEMSPIDER
COLLABORATIVE DRUG DISCOVERY
COSMOLOGIC
CRESSET BIOMOLECULAR DISCOVERY
CROSSREF
CURRENT BIODATA
CYPROTEX
DAYLIGHT CHEMICAL INFORMATION SYSTEMS
DELTASOFT
DOTMATICS
EIDOGEN-SERTANTY
ELSEVIER
EMOLECULES
FIZ CHEMIE BERLIN
FIZ KARLSRUHE AND STN INTERNATIONAL
IDBS
INFOCHEM
INFORSENSE
IO INFORMATICS
JOHN WILEY & SONS
KNOVEL CORPORATION
LEADSCOPE
LINGUAMATICS
MINER3D
MOLECULAR CONNECTIONS
MOLECULAR NETWORKS
MOLEGRO
NATURE PUBLISHING GROUP
OPEN EYE SCIENTIFIC SOFTWARE
PHARMA ALGORITHMS
PROQUEST
ROYAL SOCIETY OF CHEMISTRY (RSC)
SCHRÖDINGER
SCIWIT
SIMBIOSYS
SIMULATIONS PLUS
SPRINGER SCIENCE+BUSINESS MEDIA
SUNSET MOLECULAR DISCOVERY
SYMYX SOFTWARE
SYNAPTIC SCIENCE
TEMIS
THALESNANO
THE EDGE SOFTWARE CONSULTANCY
THOMSON REUTERS
TIBCO SPOTFIRE
TREWEREN CONSULTANTS
TRIPOS INTERNATIONAL
WOLTERS KLUWER HEALTH
WORLDWIDESCIENCE.ORG

CINF AND COMP TECHNICAL PROGRAMMES

PUBLIC CHEMINFORMATICS RESOURCES

Carolina ChemBench (C-ChemBench). A web-based cheminformatics expert system for the analysis and prediction of biological screening data
ChemSpider. Building a structure-centric community for chemists
ChemModLab/ChemSpider: QSAR modelling and model-based searching
Roadrunner, a publicly available bioactivity database
Cheminformatics in Open Notebook Science


CHEMINFORMATICS IMPLICATIONS OF COLLABORATIONS BETWEEN ACADEMIA AND INDUSTRY

Can innovation from industry find broader application?
Rewards and challenges of academic-industrial collaborations in the area of computational drug discovery
Academic-industrial collaboration in chemoinformatics. Experiences from the UK
University-industry collaborations: the good, the bad, and the ugly
Both sides now: an intimate perspective on collaborations
Networking universities of applied science with small and medium size enterprises. New applications of semantic systems
Community-based collaborative drug discovery for neglected infectious diseases
Experiences with knowledge and data sharing at Lhasa Limited
Safe exchange of chemical information: not "safe" enough?
Using SemanticEye and FOAF to add value to the scientific collaboration process


CHEMINFORMATICS EDUCATION

Chemoinformatics: recognition through teaching
Graduate training in chemoinformatics at the University of Sheffield
Molecular informatics: research and learning
Developing a cheminformatics education and teaching centre for the Web 2.0 world
Mounting an undergraduate chemoinformatics course with free software
Structure-focused pharmacophore models for teaching and exploring protein-ligand interactions
Reaction prediction, classification, and retrosynthesis using a rule-based reaction expert system
PowerMV: A free resource for viewing and manipulation of SD files


CHALLENGES IN STRUCTURE SEARCHING

Making 3-D structure searching easier
Chemical Structure Lookup Service (CSLS)
Analysing large chemical substance answer sets in SciFinder. Techniques for comprehensive retrieval and subsequent exploration

OPEN MEETING OF THE ACS COMMITTEES ON CAS AND ACS PUBLICATIONS


EVOLVING USE OF CHEMISTRY INFORMATION. A PANEL DISCUSSION



CHEMICAL INFORMATION AND COMPUTATION 2007, NUMBER TWO
234th ACS National Meeting.
Boston, MA, August 19-23, 2007

INTRODUCTION

NEWS AND NEW PRODUCTS

PEOPLE
ABACALAB
ACCELRYS
ACS PUBLICATIONS AND CHEMICAL ABSTRACTS SERVICE (CAS)
ADVANCED CHEMISTRY DEVELOPMENT (ACD/LABS)
ARGENTA DISCOVERY
AUREUS PHARMA
BIOFOCUS DPI
BIOMED CENTRAL
BIO-RAD LABORATORIES, INFORMATICS DIVISION
BIOSOLVEIT
BIOTAGE
BIOWISDOM
CAMBRIDGE CRYSTALLOGRAPHIC DATA CENTRE (CCDC)
CAMBRIDGESOFT CORPORATION
CEM CORPORATION
CHEMAXON
CHEMBRIDGE
CHEMDIV
CHEMICAL COMPUTING GROUP (CCG)
CHEMISTRY CENTRAL
CHEMNAVIGATOR
CHEMOTARGETS
CHEMSPIDER
COLLABORATIVE DRUG DISCOVERY
COSMOLOGIC
CRESSET BIOMOLECULAR DISCOVERY
CROSSREF
CYPROTEX
DAYLIGHT CHEMICAL INFORMATION SYSTEMS
DIGITAL CHEMISTRY
EIDOGEN-SERTANTY
ELSEVIER
ELSEVIER MDL
EMOLECULES
FIZ CHEMIE BERLIN
FIZ KARLSRUHE AND STN INTERNATIONAL
IDBS
INFOCHEM
INFORMA
INFORSENSE
INGENTA
IO INFORMATICS
IUPAC INTERNATIONAL CHEMICAL IDENTIFIER (INCHI)
JOHN WILEY & SONS
KNOVEL CORPORATION
LEADSCOPE
LINGUAMATICS
MINER3D
MOLECULAR CONNECTIONS
MOLECULAR NETWORKS
MOLEGRO
OPEN EYE SCIENTIFIC SOFTWARE
PHARMA ALGORITHMS
PROUS SCIENCE
ROYAL SOCIETY OF CHEMISTRY (RSC)
SCHRÖDINGER
SIMBIOSYS
SIMULATIONS PLUS
SPRINGER SCIENCE+BUSINESS MEDIA
STRAND LIFE SCIENCES
SUNSET MOLECULAR DISCOVERY
SYMYX TECHNOLOGIES
TEMIS
THALESNANO
THE EDGE SOFTWARE CONSULTANCY
THIEME
THOMSON SCIENTIFIC
TIBCO SPOTFIRE
TRIPOS
WOLTERS KLUWER HEALTH

CINF AND COMP TECHNICAL PROGRAMMES

DRUG REPROFILING

Mining the receptorome: a powerful approach for predicting efficacies and side effects of repositioned medications
Side effect profile prediction: computational tackling of big pharma's worst nightmare at an early stage
Development of high-throughput repurposing technologies
Use of integrative pharmacology in drug repositioning
GAUDI: an integrated tool for navigating through the small molecule-target protein space
Relating protein pharmacology by ligand chemistry
Construction of a virtual library of endocrine disruptors for in silico target fishing
"Emergency discovery" of novel antimicrobials among known drugs in response to new and re-emerging infectious threats
Effective and rapid bioactivity profiling using pharmacophore-based parallel screening
Knowledge-based prediction for alternate indications and targets for known drugs


HERMAN SKOLNIK AWARD SYMPOSIUM (ROBERT PEARLMAN)

Fractal properties of representations of chemical libraries
Recent trends in library design: "rational design" revisited
Generating diverse and biologically relevant ensembles of ligand conformers: addressing flexible rings using a generalised knowledge-based approach
Ligand based virtual screening using BCUT descriptors
ChemModLab: a Web-based cheminformatics modelling laboratory
CONCORD and early 3D search systems
Application of DiverseSolutions (DVS) in the establishment and validation of a target class-directed chemistry space
Flexible ligand alignment protocols and their use in de novo design
Cheminformatics for computational chemistry and computer-aided molecular discovery



GOING WITH THE INFORMATION FLOW: CHEMICAL ABSTRACTS SERVICE 100TH ANNIVERSARY PRESIDENTIAL SYMPOSIUM

An impressionistic look at the history of CAS
CAS databases: a look back at science through CA and possibly a glimpse to the future
The importance of CAS to the world's scientists
Chemical Abstracts Service: its role in the history and evolution of scientific information
SciFinder: it's part of the R&D process


CHEMINFORMATICS TECHNIQUES IN BIOINFORMATICS-RELATED APPLICATIONS

Enabling systems biology: automated elucidation of metabolite structures
Using reaction mechanism to measure enzyme similarity

OPEN MEETING OF THE ACS COMMITTEES ON CAS AND ACS PUBLICATIONS


POSTERS

Tautomer generation. pKa 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 pKa values of small and large molecules



This page last updated on 5th August 2009.