QSAR, Molecular Modelling and Computational Chemistry Research
QSAR research within the School of Pharmacy and Biomolecular Sciences at Liverpool John Moores University enjoys excellent, state of the art, facilities.
We do not aim to supply a comprehensive list of links, but these may be of some interest...
The following provide links to a small number of journals which regularly publish QSAR papers
Free software for the calculation of physico-chemical properties (e.g. partition coefficient, aqueous solubility, Henry's law constant and much, much, more) is available from U.S. E.P.A. EPI Suite.
The following assorted links were supplied by Dr Ann Richard, of the United States Environmental Protection Agency. Again neither Dr Richard, nor members of the QSAR and Modelling Group can guarantee that these links will work, or certify the contents of these links. Please also be aware that many of these links are from commercial enterprises.
- Advanced Chemistry Development (ACD) products
- ATSDR Agency for Toxic Substances and Disease Registry
- Carcinogenic Potency Project (CPDB)
- Chem.com: 3D Structure Database
- chemoinf.com - Chemoinformatics Links and Resources
- Danish EPA Report on Expert Systems for Toxicity Prediction
- DSSTox (Distributed Structure-Searchable Toxicity) database
- Environmental Health Information Service - NTP
- EPA's ECOTOX Databases
- Erlangen/Bethesda Data and Online Services (NCI database and structure editors etc)
- European Chemicals Bureau (follow QSARs flag)
- Gasteiger TORVS Software
- Gene Chips (DNA Microarrays) info site
- IARC Monographs, Epidemiology, P53 Databases
- InfoTox - MultiCase online
- Interactive Analysis LogP and LogW Predictors
- IUPAC Nomenclature
- MedChem names database
- MedChem/BioByte QSAR archives
- Molinspiration On-Line Molecular Property (log P, total polar surface area etc) and Drug-Likeness Calculator
- NLM: SIS Chemical Structure Searching Server
- NLM TOXNET
- National Toxicology Program (NTP)
- OASIS Software Packages
- OECD Database on Chemical Risk Assessment Model
- PASS_Prediction of Activity Spectra
- Pesticide Information Profiles
- Risk Assessment Information System
- Simplified Molecular Input Line Entry Specification. (SMILES) Tutorial
- Sparc On-Line pKa and Property Calculator
- World-Wide Web Resources - Toxicology
If you would further information regarding our work, or details of possible consultancy in the area of QSAR, please contact us.