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Improving the Accuracy of Protein-Ligand Binding Mode Prediction Using a Molecular Dynamics-Based Pocket Generation Approach.
Araki, Mitsugu; Iwata, Hiroaki; Ma, Biao; Fujita, Atsuto; Terayama, Kei; Sagae, Yukari; Ono, Fumie; Tsuda, Koji; Kamiya, Narutoshi; Okuno, Yasushi.
Afiliação
  • Araki M; Graduate School of Medicine, Kyoto University, 53 Shogoin-Kawaharacho, Sakyo-ku, Kyoto, 606-8507, Japan.
  • Iwata H; RIKEN Advanced Institute for Computational Sciences, 7-1-26 Minatojima-Minamimachi, Chuo-ku, Kobe, Hyogo, 650-0047, Japan.
  • Ma B; Graduate School of Medicine, Kyoto University, 53 Shogoin-Kawaharacho, Sakyo-ku, Kyoto, 606-8507, Japan.
  • Fujita A; Research and Development Group for In Silico Drug Discovery, Pro-Cluster Kobe, Foundation for Biomedical Research and Innovation (FBRI), 6-3-5, Minatojima-Minamimachi Chuo-ku, Kobe, Hyogo, 650-0047, Japan.
  • Terayama K; Research and Development Group for In Silico Drug Discovery, Pro-Cluster Kobe, Foundation for Biomedical Research and Innovation (FBRI), 6-3-5, Minatojima-Minamimachi Chuo-ku, Kobe, Hyogo, 650-0047, Japan.
  • Sagae Y; Research and Development Group for In Silico Drug Discovery, Pro-Cluster Kobe, Foundation for Biomedical Research and Innovation (FBRI), 6-3-5, Minatojima-Minamimachi Chuo-ku, Kobe, Hyogo, 650-0047, Japan.
  • Ono F; Department of Computational Biology and Medical Sciences, Graduate School of Frontier Sciences, The University of Tokyo, Chiba, 277-8561, Japan.
  • Tsuda K; Graduate School of Medicine, Kyoto University, 53 Shogoin-Kawaharacho, Sakyo-ku, Kyoto, 606-8507, Japan.
  • Kamiya N; Graduate School of Medicine, Kyoto University, 53 Shogoin-Kawaharacho, Sakyo-ku, Kyoto, 606-8507, Japan.
  • Okuno Y; Department of Computational Biology and Medical Sciences, Graduate School of Frontier Sciences, The University of Tokyo, Chiba, 277-8561, Japan.
J Comput Chem ; 39(32): 2679-2689, 2018 12 15.
Article em En | MEDLINE | ID: mdl-30515903

Texto completo: 1 Coleções: 01-internacional Base de dados: MEDLINE Tipo de estudo: Prognostic_studies / Risk_factors_studies Limite: Humans Idioma: En Ano de publicação: 2018 Tipo de documento: Article

Texto completo: 1 Coleções: 01-internacional Base de dados: MEDLINE Tipo de estudo: Prognostic_studies / Risk_factors_studies Limite: Humans Idioma: En Ano de publicação: 2018 Tipo de documento: Article