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BCL::Conf: Improved Open-Source Knowledge-Based Conformation Sampling Using the Crystallography Open Database
We previously described BCL::Conf, a knowledge-based conformation sampling algorithm utilizing a small molecule fragment rotamer library derived from the Cambridge Structural Database (CSD, license required), as a component of the BioChemical Library (BCL) cheminformatics toolkit. This paper describ...
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| Publicado no: | J Chem Inf Model |
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| Main Authors: | , , , |
| Formato: | Artigo |
| Idioma: | Inglês |
| Publicado em: |
2020
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| Assuntos: | |
| Acesso em linha: | https://ncbi.nlm.nih.gov/pmc/articles/PMC8130828/ https://ncbi.nlm.nih.gov/pubmed/33351632 https://ncbi.nlm.nih.govhttp://dx.doi.org/10.1021/acs.jcim.0c01140 |
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