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Directory of computer-aided Drug Design tools. These tools are classified according to their application field, trying to cover the whole drug design pipeline. If you think that an interesting tool is missing in this list, please contact us.
Sequence sites, features and motifs. ExPASy is the SIB Bioinformatics Resource Portal. In different areas of life sciences including proteomics, genomics, phylogeny, systems biology, population genetics, transcriptomics etc. This service provides topology and parameters for small molecules, for use with CHARMM and GROMAC.
Confirm the exception on the next page, or. This service provides topology and parameters for small organic molecules compatible with the CHARMM all atoms force field, for use with CHARMM and GROMACS. Created and maintained by the Molecular modeling group. SwissParam is automatically used by SwissDock.
Confirm the exception on the next page, or. SwissSidechain is a structural and molecular mechanics database of hundreds of non-natural amino-acid sidechains that can be used to study in silico. Their insertion into natural peptides or proteins. This website is provided and maintained by the Molecular modeling group.
Confirm the exception on the next page, or. Please consider testing the beta version. A web service to predict the molecular interactions that may occur between a target protein and a small molecule. Would you like to organize a workshop? Please let us know.
Confirm the exception on the next page, or. Target prediction has been submitted. Calculations can take up to one minute.
Confirm the exception on the next page, or. This website allows you to perform ligand-based virtual screening of several libraries of small molecules. Choose a reference small molecule. Paste a SMILES in this box, or draw the reference molecule.
Confirm the exception on the next page, or. Target prediction has been submitted. Calculations can take up to one minute.
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