Structure Elucidation
Spectra simulation, structure elucidation of chemicals
Computational Analysis Tools
Information Portals and Databases
| Resource | Developer |
|---|---|
| ACD/NMR Databases | ACD/Labs |
| BMRB – Biological Magnetic Resonance Data Bank | BMRB project team, University of Wisconsin |
| ChemGate (chemical structure search) | John Wiley & Sons, Inc. and eMolecules, Inc. |
| ChemSpider | Royal Society of Chemistry, Cambridge |
| CSD – Cambridge Structural Database | Cambridge Crystallographic Data Centre |
| CSD Linker Database | Chemical Computing Group |
| CSDS – Cambridge Structural Database System | Cambridge Crystallographic Data Centre |
| Database of Macromolecular Movement | Mark Gerstein, et al., Yale University |
| GPCRDB – G Protein-Coupled Receptor Data Base | GPCRDB development team |
| MMDB – Molecular Modeling Database (NCBI Structure) | National Center for Biotechnology Information, NLM, NIH |
| NCI DIS 3D – National Cancer Institute Drug Information System 3D structure database | NCI (National Cancer Institute), NIH |
| NIST Chemistry WebBook | NIST |
| NMRShiftDB | nmrshiftdb2 development team |
| SDBS – Spectral Database for Organic Compounds | National Institute of Advanced Industrial Science and Technology (AIST), Japan |
| Sigma-Aldrich – Chemical search | Sigma-Aldrich Co. LLC. |
| SpecInfo | John Wiley & Sons, Inc. |
| Spectral database | USEPA and US Air Force |
Property/Activity Prediction
Prediction of physical and biological properties and activities of chemicals
Computational Analysis Tools
| Resource | Developer |
|---|---|
| Accelrys Discovery Studio (“predictive science application for the Life Sciences”) | Accelrys |
| ACD/Tox Suite | ACD/Labs |
| ADMET Predictor – Absorption, Distribution, Metabolism, Elimination, Toxicity Predictor | Simulations Plus, Inc. |
| ALOGPS (“provides interactive on-line prediction of logP, water solubility and pKa(s) of compounds”) | Virtual Computational Chemistry Laboratory |
| AutoDock (docking tools suite) | The Scripps Research Institute |
| Bioclipse (“workbench for the life sciences” based on Eclipse Rich Client Platform) | Bioclipse development team |
| CAESAR – Computer Assisted Evaluation of industrial chemical Substances According to Regulations | VEGA |
| CASEUltra | MultiCase Inc. |
| ChemBioNavigator (visualization of chemical and biological space of molecular groups) | University of Hamburg and BioSolveIT |
| Chemicalize (search chemical structures) | ChemAxon |
| CheS-Mapper (“Chemical Space Mapping and Visualization in 3D”) | Albert-Ludwigs-Universität Freiburg, Germany (M. Gutlein et al.) |
| CORINA (“3D structure generator for small and medium sized, […] molecules”) | Molecular Networks GmbH |
| Derek Nexus | Lhasa Limited |
| EPI – Estimation Program Interface Suite – suite of physical/chemical property and environmental fate estimation programs | USEPA |
| FlexX | BioSolveIT |
| HazardExpert Pro | CompuDrug |
| Jaguar (“ab initio electronic structure package”) | Schrödinger, LLC |
| Lazar – chemical toxicity prediction | In Silico Toxicology GmBH |
| MOE – Molecular Operating Environment | Chemical Computing Group |
| MoKa | Molecular Discovery Ltd |
| OncoLogic – Evaluate the carcinogenic potential of chemicals | USEPA |
| QiKProp | Schrodinger, LLC |
| QSAR Toolbox | Organisation for Economic Co-operation and Development and European Chemicals Agency |
| Reaxys system (Search substances, reactions, citations, patents, etc.) | Reaxys development team |
| Sigma-Aldrich Structure Search (search chemical structures) | Sigma-Aldrich Co. LLC. |
| SPARC – SPARC Performs Automated Reasoning in Chemistry | USEPA |
| Spartan (molecular modeling package) | WaveFunction |
| SYBYL (“Molecular Modeling from Sequence through Lead Optimization”) | Certara, L.P. and Tripos |
| TOPKAT – TOxicity Prediction by Komputer Assisted Technology | accelrys |
| Toxtree (Estimatation of toxic hazard by applying a decision tree approach) | Ideaconsult Ltd |
Information Portals and Databases
| Resource | Developer |
|---|---|
| AEGL – Acute Exposure Guideline Levels | USEPA |
| Air Liquide Gas Encyclopedia | Air Liquide |
| Cambridge Structural Database | Cambridge Crystallographic Data Centre |
| CCRIS – Chemical Carcinogenesis Research Information System | NLM |
| ChemBank | Broad Institute |
| ChemIDplus Advanced | NLM |
| ChemSpider | Royal Society of Chemistry, Cambridge |
| CICAD – Concise International Chemical Assessment Documents | IPCS INCHEM |
| CRC Handbook of Chemistry and Physics | CRC Press |
| CRC Handbook of Data on Organic Compounds | CRC Press |
| DART – Developmental and Reproductive Toxicology Database | NLM, NIH |
| DIPPR 801 Database | DIPPR, AIChE |
| DSSTox – Distributed Structure-Searchable Toxicity | USEPA |
| ECOTOX – ECOTOXicology | USEPA |
| EFDB – Environmental Fate Data Base | SRC Inc |
| ERPG – Emergency Response Planning Guidelines | AIHA |
| GeneTox | NLM |
| GESTIS – International limit values for chemical agents | IFA – Institut fur Arbeitsschutz |
| Howard’s Handbook of Environmental Fate and Exposure Data for Organic Chemicals | Philip Hall Howard |
| HSDB – Hazardous Substances Data Bank | National Library of Medicine |
| ICSC – International Chemical Safety Cards | International Labour Organization |
| IIPP – Inert Ingredients in Pesticide Products | USEPA |
| ITER – International Toxicity Estimates for Risk | National Library of Medicine |
| Kirk-Othmer Encyclopedia of Chemical Technology | Wiley Online Library |
| Lange’s Handbook of Chemistry | McGraw-Hill |
| LOGKOW database | Sangster Research Laboratories, Canada |
| Mackay’s Handbook of Physical-Chemical Properties and Environmental Fate for Organic Chemicals | CRC Press |
| Merck Index | Merck & Co Inc |
| MMG – Medical Management Guidelines | ATSDR, CDC |
| MSDS – Material Safety Data Sheets | 3E Company |
| NIST Chemistry WebBook | NIST |
| NJ-HSFS – Right to Know Hazardous Substance Fact Sheets | NJ Department of Health |
| NJ-RTKHSL – Right to Know Hazardous Substance List | NJ Department of Health |
| NLM ChemIDplus Advanced | National Library of Medicine |
| NPG – NIOSH Pocket Guide to Chemical Hazards | CDC – NIOSH |
| OChD – OSHA Occupational Chemical Database | OSHA |
| OChem – Online Chemical database | eADMET GmbH, Germany |
| PAC – Protective Action Criteria | USDOE |
| PHS – Public Health Statements | ATSDR, CDC |
| PHYSPROP – Physical Properties Database | SRC |
| Protective Action Criteria | EMI SIG |
| PRS – Pesticide Reregistration Status | USEPA |
| PSAP – Priority Substances Assessment Program | Health Canada |
| PubChem | National Center for Biotechnology Information, NLM, NIH |
| PubMed | National Center for Biotechnology Information, NLM, NIH |
| REACH – Registration, Evaluation, Authorisation and Restriction of Chemical substances | European Chemicals Agency |
| Reaxys Chemistry Database | Reaxys |
| RIVM reports | RIVM |
| RTECS – Registry of Toxic Effects of Chemical Substances | CDC |
| Scorecard Chemical Profiles | GoodGuide |
| Sigma-Aldrich – Chemical search | Sigma-Aldrich Co. LLC. |
| Spin Trap Database | NIEHS |
| SRS – Substance Registry Services | USEPA |
| TEACH – Toxicity and Exposure Assessment for Children’s Health | USEPA |
| ToxCast – Toxicity Forecaster | USEPA |
| ToxFAQs | ATSDR, CDC |
| ToxGuides™ | ATSDR, CDC |
| TOXLINE – Toxicology Literature Online | National Library of Medicine |
| ToxNet | National Library of Medicine |
| ToxProfiles | ATSDR, CDC |
| ToxRefDB – Toxicity Reference Database | USEPA |
| TSCAInv – TSCA Inventory | USEPA |
| TSCATS – Toxic Substance Control Act Test Submission Database | SRC Inc |
| Ullmann’s Encyclopedia of Industrial Chemistry | John Wiley & Sons, Inc |
| WISER – Wireless Information System for Emergency Responders | National Library of Medicine |
Interaction/Reaction Modeling
Interaction and reaction modeling of chemicals
Computational Analysis Tools
Information Portals and Databases
| Resource | Developer |
|---|---|
| KEGG LIGAND database | Kanehisa Laboratories, Japan |