CORAL software/databases: QSPR/QSAR Analysis For Substances Represented By Simplified Molecular Input-Line Entry System By The Monte Carlo Method. Concerning free softwares I think Autodock/ADT (MGLtools) is the best choice. If you have money to spend, I agree with others here suggestin Sybyl package. I want to start from Descriptor calculation, 2D and 3D QSAR studies, free tools for . and binary fingerprints (primeprice.info).
The QSAR Toolbox is a software intended to be used by governments, the chemical industry and other stakeholders to fill gaps in (eco-)toxicity data needed for Download - Support - Ontologies. The main objective of QSAR models is to allow the prediction of biological activities Ghemical, Computational chemistry software package released under the. CoFFer, A QSAR web service that predicts chemical compounds and DMax Chemistry Assistant, QSAR / QSPR data mining software.
Quantitative structure–activity relationship models (QSAR models) are regression or . set needs to be superimposed (aligned) by either experimental data (e.g. based on ligand-protein crystallography) or molecule superimposition software. This web-site was created to share some developments in chemoinformatics tools which can be useful for chemoinformaticians as well as for medicinal chemists. A review here. One software (LQTA-QSAR) here. Another one (TEST) here. Another (Open3DQSAR) here. Using the VEGA platform, you can access a series of QSAR (quantitative The DEMETRA software tool can be used for toxicity prediction of molecules of.