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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Detalles Bibliográficos
Autores principales: Okimoto, Noriaki, Futatsugi, Noriyuki, Fuji, Hideyoshi, Suenaga, Atsushi, Morimoto, Gentaro, Yanai, Ryoko, Ohno, Yousuke, Narumi, Tetsu, Taiji, Makoto
Formato: Texto
Lenguaje:English
Publicado: Public Library of Science 2009
Materias:
Research Article
Acceso en línea:https://www.ncbi.nlm.nih.gov/pmc/articles/PMC2746282/
https://www.ncbi.nlm.nih.gov/pubmed/19816553
http://dx.doi.org/10.1371/journal.pcbi.1000528

Internet

https://www.ncbi.nlm.nih.gov/pmc/articles/PMC2746282/
https://www.ncbi.nlm.nih.gov/pubmed/19816553
http://dx.doi.org/10.1371/journal.pcbi.1000528

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