Bioactive conformational generation of small molecules: A comparative analysis between force-field and multiple empirical criteria based methods

BACKGROUND: Conformational sampling for small molecules plays an essential role in drug discovery research pipeline. Based on multi-objective evolution algorithm (MOEA), we have developed a conformational generation method called Cyndi in the previous study. In this work, in addition to Tripos force...

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Bibliografiske detaljer
Main Authors: Bai, Fang, Liu, Xiaofeng, Li, Jiabo, Zhang, Haoyun, Jiang, Hualiang, Wang, Xicheng, Li, Honglin
Format: Artigo
Sprog:Inglês
Udgivet: BioMed Central 2010
Fag:
Methodology Article
Online adgang:https://ncbi.nlm.nih.gov/pmc/articles/PMC2992547/
https://ncbi.nlm.nih.gov/pubmed/21050454
https://ncbi.nlm.nih.govhttp://dx.doi.org/10.1186/1471-2105-11-545
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