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Small-molecule 3D Structure Prediction Using Open Crystallography Data

Predicting the 3D structures of small molecules is a common problem in chemoinformatics. Even the best methods are inaccurate for complex molecules, and there is a large gap in accuracy between proprietary and free algorithms. Previous work presented COSMOS, a novel, data-driven algorithm that uses...

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Detalhes bibliográficos
Main Authors: Sadowski, Peter, Baldi, Pierre
Formato: Artigo
Idioma:Inglês
Publicado em: 2013
Assuntos:
Acesso em linha:https://ncbi.nlm.nih.gov/pmc/articles/PMC3918487/
https://ncbi.nlm.nih.gov/pubmed/24261562
https://ncbi.nlm.nih.govhttp://dx.doi.org/10.1021/ci4005282
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