Some new tools in May 2017
Bioinformatics: Minepath.org (interactive pathway analysis), PIGSPRO (Ab modeling), ReFOLD (Refinement of 3D protein models)
Chemoinformatics: RF-Score-VS (machine-learning scoring function), PPB Polypharmacology, AMMOS2 (refine ligand-protein interactions), Pred-hERG
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Computational Approaches and "Free" Resources to Assist Drug Discovery, Chemical Biology & Precision Medicine
- Details
- IF you have no time to read: go to the SHORTLIST page
- Keywords: in silico drug design, virtual screening, bioinformatics, molecular interactions, ADME-Tox, docking, amino-acid variations, compound collections, chemical space, QSAR, binding pockets & hot-spots...
- Philosophy: Find the tools you need for your project
- How ? In the section Computational Biology and Chemistry about 2900 tools (online & standalone) & databases/datasets, organized in different tables, collected over a decade that assist drug discovery, chemical biology & research in the field of pathophysiology & precision medicine. Tools are grouped into 3 main categories: Chemoinformatics, Related tools and Bioinformatics. The same software/database can be in different tables.
- History: ~400 "free" tools and databases in the area of drug design & structural bioinformatics were first published by Villoutreix et al. in Curr Protein Pept Sci. 2007, 8:381-411. When this site was launched in 2006, the focus was essentially on Virtual Ligand Screening and structural (3D) bioinformatics, thus the name VLS3D. Since then, some related topics have been added.
Nota Bene: If this site is helpful for your work, please cite: Villoutreix et al. Drug Discovery Today 2013, 18:1081-9
I'll do my best to remove dead content twice a year while adding new tools every week or so. Bruno Villoutreix