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High-Performance Drug Discovery: Computational Screening by Combining Docking and Molecular Dynamics Simulations

Virtual compound screening using molecular docking is widely used in the discovery of new lead compounds for drug design. However, this method is not completely reliable and therefore unsatisfactory. In this study, we used massive molecular dynamics simulations of protein-ligand conformations obtain...

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Main Authors: Okimoto, Noriaki, Futatsugi, Noriyuki, Fuji, Hideyoshi, Suenaga, Atsushi, Morimoto, Gentaro, Yanai, Ryoko, Ohno, Yousuke, Narumi, Tetsu, Taiji, Makoto
格式: Artigo
語言:Inglês
出版: Public Library of Science 2009
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在線閱讀:https://ncbi.nlm.nih.gov/pmc/articles/PMC2746282/
https://ncbi.nlm.nih.gov/pubmed/19816553
https://ncbi.nlm.nih.govhttp://dx.doi.org/10.1371/journal.pcbi.1000528
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