CHEMICAL INFORMATION AND COMPUTATION

Back to current reports (2015 to date)
2014, NUMBER TWO, 248th ACS National Meeting, San Francisco, CA, Fall, 2014
2014, NUMBER ONE, 247th ACS National Meeting, Dallas, TX, Spring, 2014
2013, NUMBER TWO, 246th ACS National Meeting, Indianapolis, IN, Fall, 2013
2013, NUMBER ONE, 245th ACS National Meeting, New Orleans, LA, Spring, 2013
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


CHEMICAL INFORMATION AND COMPUTATION 2014, NUMBER TWO;
248th ACS NATIONAL MEETING AND EXPOSITION;
SAN FRANCISCO, CA, AUGUST 10-14, 2014

INTRODUCTION

NEWS AND NEW PRODUCTS

People
Accelrys
Access Innovations
ACD/Labs
American Chemical Society
   ACS Publications
   Chemical Abstracts Service (CAS)
BioSolveIT
BIOVIA
Cambridge Crystallographic Data Centre (CCDC)
Certara
ChemAxon
ChEMBL
Chemical Computing Group (CCG)
Collaborative Drug Discovery
ComInnex
CompChem Solutions
COSMOlogic
Cresset
CrossRef
DataCite
Digital Chemistry
Dotmatics
Drug Design Data Resource (D3R)
Elsevier
   Reaxys
   ScienceDirect
   Elsevier Research Intelligence
   Pathway Studio
   PharmaPendium
Evotec
FIZ Karlsruhe and STN International
iChemLabs
IDBS
InfoChem
Infotrieve
John Wiley & Sons
KNIME
Kudos
Lhasa Limited
Linguamatics
Molecular Connections
Molecular Materials Informatics
Molecular Networks
Molsoft
Nature Publishing Group and Digital Science
NextMove Software
OpenEye Scientific Software
Open PHACTS
Optibrium
PerkinElmer Informatics
Pistoia Alliance
Prestwick Chemical
ProQuest
PubChem
Q-Chem
Royal Society of Chemistry (RSC)
   RSC Publishing
   ChemSpider
Schrödinger
ScienceOpen
Scilligence
Sigma Aldrich
Simulations Plus
Specs
Springer Science+Business Media Taylor & Francis Group
TEMIS
The Edge Software Consultancy
Thieme Chemistry
Thomson Reuters
   Pharma and Life Sciences
   Research Analytics
   EndNote
ToxBank
Wavefunction
WorldWideScience.org

CINF AND COMP TECHNICAL PROGRAMMES

Drug Discovery: ADME/Tox

Predicting drug bioavailability using physiologically-based pharmacokinetic modelling and global sensitivity analysis to identify sensitive parameters
CypRules: a rule-based P450 inhibition prediction server
Improving the chance of success when an outcome cannot be predicted
Looking beyond a few hard cut-offs in assessing ADMET risk



Drug Discovery: Informatics

Chiral and isotopic matched pair identification and data analysis on physicochemical and in vitro endpoints for drug discovery
Modelling a crowdsourced definition of molecular complexity
RegMol: registration and assay database for biologics and small molecules from Scilligence
PubChem BioAssay, a public information resource for drug discovery: a bibliometric analysis on PubChem application
Collaborative sharing of molecules and data in the mobile age



Drug Discovery. Ligand-based Drug Design

Complementarity between PubChem 2D and 3D neighbours


Hunting for Hidden Treasures: Chemistry Text Mining in Patents and Other Documents

Teach Document-to-Structure to be trilingual: extract, display, and search chemical information within English, Chinese, and Japanese patents
Recent enhancements in the accuracy of the CLiDE tool for extracting chemical structure data from patents and other documents
Structure Clipper: an interactive tool for extracting chemical structures from patents
Computer-assisted Markush structure curation from patent documents
Use of reverse text-mining to establish whether indexing and classification of chemical patents is still necessary
Extraction of chemical reactions from full text documents: from n-tuples of value attribute pairs toward the automated construction of reaction databases
Knowledge mining by structure search
Toward extracting analytical science metrics from the RSC archives
SureChEMBL: an open system for exploration of patent chemistry space
Computer analysis of the scientific literature
Using the biorelations and intelligence network (BRAIN) for knowledge discovery



Herman Skolnik Award Symposium 2014 Honouring Engelbert Zass

Introduction
Evolution and transformation of journals in a digital environment
End user behaviour
Panel discussion on information literacy
Chemical publications revisited
CAS keeps pace with the worldwide growth in disclosed chemistry
InChI and the information chain
Virtual communities and beyond
Reaxys: a digital transformation
Award address
Conclusion
References


CHEMICAL INFORMATION AND COMPUTATION 2014, NUMBER ONE;
247th ACS NATIONAL MEETING AND EXPOSITION;
DALLAS, TX, MARCH 16-20, 2014

INTRODUCTION

NEWS AND NEW PRODUCTS

People
Accelrys
Access Innovations
ACD/Labs
American Chemical Society
   ACS Publications
   Chemical Abstracts Service (CAS)
Argenta
BioFocus
Bio-Rad Laboratories Informatics Division
BioSolveIT
Cambridge Crystallographic Data Centre (CCDC)
CARLSBAD
Certara
ChemAxon
ChEMBL
Chemical Computing Group (CCG)
CLC bio (Molegro)
Collaborative Drug Discovery
CompChem Solutions
COSMOlogic
Cresset
CrossRef
Digital Chemistry
Dotmatics
Eidogen-Sertanty
Elsevier
   Reaxys
   ScienceDirect
   Scopus
   SciVal
   Pathway Studio
   PharmaPendium
Evotec
FIZ Karlsruhe and STN International
GGA Software Services
iChemLabs
IDBS
InfoChem
John Wiley & Sons
KNIME
Kudos
Lhasa Limited
Linguamatics
Molecular Connections
Molecular Materials Informatics
Molsoft
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
ScienceOpen
Scilligence
Scitegrity
SimBioSys
Simulations Plus
Specs
Springer Science+Business Media
Taylor & Francis Group
TEMIS
ThalesNano
Thieme Chemistry
Thomson Reuters
   Cortellis
   Web of Science
   EndNote


CINF AND COMP TECHNICAL PROGRAMMES

ACS Award for Computers in Chemical and Pharmaceutical Research: Symposium in Honour of Martin Stahl

The evolving role of modelling and informatics in drug discovery
Drug discovery and development by design: using the knowledge from every organic crystal structure ever published



Drug Discovery

Advances in multi-parameter optimisation: targeting the "best" profile for your project’s objectives
Predictive application of bioisostere transformations to identify novel high quality compound ideas



Keeping the Thrill Alive: Research Data and Electronic Notebooks

Dark reaction project: archiving and deriving value from unreported “failed” hydrothermal synthesis reactions
Factors to consider when choosing the right ELN for capturing and collaborating with your research data
Royal Society of Chemistry activities to develop a data repository for chemistry-specific data
Eureka research workbench: an open source eScience laboratory notebook
PubChem: a platform to archive and share scientific information
Keeping the thrill alive: data on demand
Building a mobile reaction lab notebook
Creating context for the experiment record: user-defined metadata
Generating metadata for an experiment: using a tablet ELN
Mining ELN based structured test and chemical property data to optimise catalyst development
Sample management with the LabTrove ELN
Digital data repositories in chemistry and their integration with journals and electronic laboratory notebooks
Data exchange between electronic lab notebooks and data repositories
Standardised representations of ELN reactions for categorisation and duplicate/variation identification
Extracting data, information, and knowledge from an ELN



New Models in Substance Discovery

New approaches to search interfaces in PubChem
From searching to finding: new developments for managing large datasets
Search and navigation functionality for a major reference work online: SOS 4.0
Chemical most common denominator: use of chemical structures for semantic enrichment and interlinking of scientific information
Representation and display of non-standard peptides using semi-systematic amino acid monomer naming
New structure search capabilities for accessing CAS content


CHEMICAL INFORMATION AND COMPUTATION 2013, NUMBER TWO;
246th ACS NATIONAL MEETING AND EXPOSITION
INDIANAPOLIS, IN, SEPTEMBER 8-12, 2013

INTRODUCTION

NEWS AND NEW PRODUCTS

PEOPLE
ACCELRYS
ACCESS INNOVATIONS
ACD/LABS
AMERICAN CHEMICAL SOCIETY
   ACS Publications
   Chemical Abstracts Service (CAS)
ARGENTA
BIOFOCUS
BIO-RAD LABORATORIES INFORMATICS DIVISION
BIOSOLVEIT
CAMBRIDGE CRYSTALLOGRAPHIC DATA CENTRE (CCDC)
CERTARA
CHEMAXON
CHEMBL
CHEMDIV
CHEMICAL COMPUTING GROUP (CCG)
COMINNEX
COMPCHEM SOLUTIONS
COSMOLOGIC
CRESSET
CROSSREF
DELTASOFT
DOTMATICS
ELSEVIER
   Reaxys
   ScienceDirect
   Scopus
   SciVal
   Pathway Studio
EVOTEC
FIZ KARLSRUHE AND STN INTERNATIONAL
FQS POLAND (FUJITSU)
GGA SOFTWARE SERVICES
ICHEMLABS
INCHI TRUST
INFOCHEM
INHIBOX
JOHN WILEY & SONS
KNIME
KUDOS
LHASA LIMITED
LINGUAMATICS
METAMOLECULAR
MOLECULAR CONNECTIONS
MOLECULAR MATERIALS INFORMATICS
MOLECULAR NETWORKS
MOLSOFT
NATURE PUBLISHING GROUP AND DIGITAL SCIENCE
NEXTMOVE SOFTWARE
OPENEYE SCIENTIFIC SOFTWARE
OPEN PHACTS
OPTIBRIUM
PERKINELMER INFORMATICS
PISTOIA ALLIANCE
PROQUEST
Q-CHEM
ROYAL SOCIETY OF CHEMISTRY (RSC)
   RSC Publishing
   ChemSpider
SCHRÖDINGER
SCIENCEOPEN
SCILLIGENCE
SCITEGRITY
SIGMA ALDRICH
SILCSBIO
SIMULATIONS PLUS
SPECS
SPRINGER SCIENCE+BUSINESS MEDIA
TAYLOR & FRANCIS GROUP
TEMIS
THALESNANO
THE EDGE SOFTWARE CONSULTANCY
THIEME CHEMISTRY
THOMSON REUTERS
   Cortellis
   MetaCore and Integrity
   Thomson Innovation and IP Manager
   Web of Knowledge
WAVEFUNCTION

CINF AND COMP TECHNICAL PROGRAMMES

CURRENT CHALLENGES IN CHEMINFORMATICS: EXPLOITING INFORMATION AND KNOWLEDGE IN STRUCTURED AND UNSTRUCTURED ENVIRONMENTS

Scaffold-based reasoning approaches for cross-assay structure-activity relationship identification
Knowledge mining by structure search
Spaghetti seas and filter forests. Navigating Pipeline Pilot protocol creation with maintenance in mind
New frontier in reaction search. Dynamic mining of ELN based reaction methodology data in Spotfire
Plexus: a clean Web application for structural data analysis
Improving access to data. A distributed approach
Digital fractionation. Using NoSQL technology to extract biochemical data from big data repositories
Exploring interconnectivity of molecular biology databases and data mining tools
Caveats in the use of pharmaceutical drug discovery data
Extracting synthetic knowledge from reaction databases
Validation and characterisation of chemical structures derived from names and images in scientific documents
Tackling the difficult areas of chemical entity extraction: misspelt chemical names and unconventional entities
OPSIN. Taming the jungle of IUPAC chemical nomenclature
Pushing chemical biology data through the pipes. Architecting and extending the BARD API
QSAR modelling on the Web
Data curation and formal BioAssay Ontology (BAO)-based annotations of the DrugMatrix enable bioactivity-based target-relationship analysis and demonstrate incorporation of external datasets into the BioAssay Research Database (BARD)
Development of the BioAssay Research Database (BARD). A user-friendly perspective based on active participation from biologists and chemists
BADAPPLE promiscuity plugin for BARD: evidence-based promiscuity scores


SEMANTIC TECHNOLOGIES IN TRANSLATIONAL MEDICINE AND DRUG DISCOVERY

PubChemRDF. Towards a semantic description of PubChem
Enabling the translational medicine and drug discovery information workflow
Other papers in this symposium


EXCHANGEABLE MOLECULAR AND ANALYTICAL DATA FORMATS AND THEIR IMPORTANCE IN FACILITATING DATA EXCHANGE

Cheminformatics runs on molfiles and its siblings. There is a molfile for that
Reading and writing molecular file formats for data exchange of small molecules, biopolymers, and reactions
Facilitating accurate chemical data inter-conversion using Open Babel. The good, the bad, and the painful
Exchanging chemical structures and ELN data: CDX, CDXML, and other formats
Data exchange caveats and particulars. The devil is in the details


HERMAN SKOLNIK AWARD SYMPOSIUM 2013 HONOURING RICHARD D. (DICK) CRAMER

Introduction
CoMFA
More on QSAR
Drug discovery
Sabermetrics
Synthesis planning
Topomers
Conclusion
References


CHEMICAL INFORMATION AND COMPUTATION 2013 NUMBER ONE
245th ACS NATIONAL MEETING AND EXPOSITION
NEW ORLEANS, LA, APRIL 7-11, 2013

INTRODUCTION

NEWS AND NEW PRODUCTS

PEOPLE
ACCELRYS
ACCESS INNOVATIONS
ACD/LABS
AKOS CONSULTING & SOLUTIONS
AMERICAN CHEMICAL SOCIETY
   ACS Publications
   Chemical Abstracts Service (CAS)

ARGENTA
BIOFOCUS
CAMBRIDGE CRYSTALLOGRAPHIC DATA CENTRE (CCDC)
CERTARA
CHEMAXON
CHEMBL
CHEMDIV
CHEMICAL COMPUTING GROUP (CCG)
COMPCHEM SOLUTIONS
CRESSET
CROSSREF
DOTMATICS
EIDOGEN-SERTANTY
ELSEVIER
   Reaxys
   ScienceDirect
   Scopus
   SciVal
   Pathway Studio
   PharmaPendium

EVOTEC
FIZ KARLSRUHE AND STN INTERNATIONAL
GGA SOFTWARE SERVICES
ICHEMLABS
IDBS
INCHI TRUST
INFOCHEM
IO INFORMATICS
ISCIENCESEARCH
JOHN WILEY & SONS
KNIME
KUDOS
LHASA LIMITED
LINGUAMATICS
MINER3D
MOLECULAR CONNECTIONS
MOLECULAR MATERIALS INFORMATICS
MOLEGRO
NATURE PUBLISHING GROUP AND DIGITAL SCIENCE
NEXTMOVE SOFTWARE
NIH NATIONAL CENTER FOR ADVANCING TRANSLATIONAL SCIENCES (NCATS)
OPENEYE SCIENTIFIC SOFTWARE
OPEN PHACTS
OPTIBRIUM
PERKINELMER INFORMATICS
PISTOIA ALLIANCE
PROQUEST
PUBCHEM
Q-CHEM
ROYAL SOCIETY OF CHEMISTRY (RSC)
   RSC Publishing
   ChemSpider

SCHRÖDINGER
SCILLIGENCE
SIGMA ALDRICH
SIMULATIONS PLUS
SPRINGER SCIENCE+BUSINESS MEDIA
   Chemistry Central
TAYLOR & FRANCIS GROUP
TEMIS
THALESNANO
THE EDGE SOFTWARE CONSULTANCY
THOMSON REUTERS
   Cortellis
   Thomson Innovation and IP Manager
   Web of Knowledge
   EndNote

TIBCO SPOTFIRE

CINF AND COMP TECHNICAL PROGRAMMES

ADVANCES IN VISUALISING AND ANALYSING BIOMOLECULAR SCREENING DATA

Characterising the diversity and biological relevance of the MLPCN assay manifold and screening set
New ways to mine disparate screening data in PubChem
PubChem DataDicer. A data warehouse for rapid querying of bioassay data PubChem widgets
BioAssay Research Database: a platform to support the collection, management, and analysis of chemical biology data
Encoded Library Technology data analysis: finding the grain of sand you want without getting a sunburn
Exploring the chemical space of screening results
How to highlight hits: advances in visual data analytics tools for HTS data
Integrated cheminformatics software for visualising and analysing high-throughput screening data
Integrating design, analysis, and visualisation into the drug discovery workflow Other papers in this symposium


SCHOLARLY COMMUNICATION: NEW MODELS, NEW MEDIA, NEW METRICS

NIST-journal co-operation to improve the quality of published experimental data: pre-acceptance evaluation and online tools
Reproducibility in cheminformatics and computational chemistry research. Certainly we can do better than this
We?re not in Kansas anymore
Other papers in this symposium


FOODINFORMATICS: APPLICATIONS OF CHEMICAL INFORMATION TO FOOD CHEMISTRY

Reaxys as an information resource for food chemistry

LINKING BIOINFORMATIC DATA AND CHEMINFORMATIC DATA

About the impact of open access bioassay data on cheminformatic approaches
CAS? bioactivity and target indicators provide new insights for scientists working at the interface of chemistry and biology
Linking chemical biology information within PubChem
Other papers in this symposium


PUBLIC DATABASES SERVING THE CHEMISTRY COMMUNITY

Chemical science that underpins the Reaxys database
ChemReact: a free database containing more than 524,000 reactions available at your fingertips
Intuitive and integrated browsing of reactions, structures, and citations: the Roche experience
Universal SMILES. Finally, a canonical SMILES string?
One size fits all or how to find the needle in the haystack?
Other papers in this symposium


DRUG DISCOVERY. CHEMICAL AND STRUCTURAL INFORMATICS: INFORMATION IS POWER

Data are not sufficient. Making the difference in cross-functional project team decisions is the objective

ADVANCES IN VIRTUAL HIGH-THROUGHPUT SCREENING

PubChem3D: a virtual screening platform
Other papers in this symposium


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


This page last updated on 13th July 2018.