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BCL::Conf: small molecule conformational sampling using a knowledge based rotamer library

The interaction of a small molecule with a protein target depends on its ability to adopt a three-dimensional structure that is complementary. Therefore, complete and rapid prediction of the conformational space a small molecule can sample is critical for both structure- and ligand-based drug discov...

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Bibliografische gegevens
Gepubliceerd in:J Cheminform
Hoofdauteurs: Kothiwale, Sandeepkumar, Mendenhall, Jeffrey L., Meiler, Jens
Formaat: Artigo
Taal:Inglês
Gepubliceerd in: Springer International Publishing 2015
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Online toegang:https://ncbi.nlm.nih.gov/pmc/articles/PMC4607025/
https://ncbi.nlm.nih.gov/pubmed/26473018
https://ncbi.nlm.nih.govhttp://dx.doi.org/10.1186/s13321-015-0095-1
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