ASMS 2009
Cheminformatics Tools
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There are numerous tools outside and list of lists of hundreds of programs. This page covers only covers a very limited number of those tools I could use. This says nothing about the quality of many other packages. The main tools for molecule handling in our lab is the ChemAxon Marvin suite.
Visualization
- Marvin Space - MSpace (ChemAxon)
- ArgusLab, VEGA
- Mview (ChemAxon)
- Instant-JChem (multiple molecules from SMILES, SDF, RDF)
- BioClipse for spectra and molecules (CML)
QSAR
- See my molecular descriptor page with a small collection of tools. Sung Kwang Lee maintains a very comprehensive list of QSAR and QSPR sofware since many years under qspr.pe.kr.
- QSAR Bench from Dmitry Konovalov
- CDK Descriptor GUI from Rajarshi Guha
- Marvin Descriptor Calculator from me (wrapper using Marvin API, which is free for academic research)
- ToxTree and AMBIT from acad.bg
- Abo Akademi software - including Baloon, ShaEP, McQSAR for alignment, superimposition
Quantum Chemical packages
Swiss Army Knifes (Eeierlegende Wollmilchsau)
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CADD Group Chemoinformatics Tools - including CACTVS, OSRA (Picture to Structure) and CSLS (Chemical Lookup Service)
Created by
zwluxx
Last modified 2008-10-16 11:32 AM
Last modified 2008-10-16 11:32 AM
