Enhancing virtual screening performance of protein kinases by incorporating molecular dynamics simulations

被引:0
|
作者
Offutt, Tavina [1 ]
Swift, Rob [1 ]
Jusoh, Siti Azma [1 ]
Amaro, Rommie [1 ]
机构
[1] Univ Calif San Diego, Chem & Biochem, La Jolla, CA 92093 USA
关键词
D O I
暂无
中图分类号
O6 [化学];
学科分类号
0703 ;
摘要
332
引用
收藏
页数:1
相关论文
共 50 条
  • [1] Enhancing Virtual Screening Performance of Protein Kinases with Molecular Dynamics Simulations
    Offutt, Tavina L.
    Swift, Robert V.
    Amaro, Rommie E.
    JOURNAL OF CHEMICAL INFORMATION AND MODELING, 2016, 56 (10) : 1923 - 1935
  • [2] Can molecular dynamics simulations improve the structural accuracy and virtual screening performance of GPCR models?
    Kapla, Jon
    Rodriguez Espigares, Ismael
    Ballante, Flavio
    Selent, Jana
    Carlsson, Jens
    PLOS COMPUTATIONAL BIOLOGY, 2021, 17 (05)
  • [3] Predicting the Open Conformations of Protein Kinases Using Molecular Dynamics Simulations
    Bjarnadottir, Una
    Nielsen, Jens Erik
    BIOPOLYMERS, 2012, 97 (01) : 65 - 72
  • [4] Enhancing Protein Adsorption Simulations by Using Accelerated Molecular Dynamics
    Muecksch, Christian
    Urbassek, Herbert M.
    PLOS ONE, 2013, 8 (06):
  • [5] Discovery of Novel Acetylcholinesterase Inhibitors by Virtual Screening, In Vitro Screening, and Molecular Dynamics Simulations
    van der Westhuizen, C. Johan
    Stander, Andre
    Riley, Darren L.
    Panayides, Jenny-Lee
    JOURNAL OF CHEMICAL INFORMATION AND MODELING, 2022, 62 (06) : 1550 - 1572
  • [6] Successful application of virtual screening and molecular dynamics simulations against antimalarial molecular targets
    Nunes, Renata Rachide
    Costa, Marina dos Santos
    Santos, Bianca Dos Reis
    da Fonseca, Amanda Luisa
    Ferreira, Lorena Sales
    Russo Chagas, Rafael Cesar
    da Silva, Alisson Marques
    Varotti, Fernando de Pilla
    Taranto, Alex Gutterres
    MEMORIAS DO INSTITUTO OSWALDO CRUZ, 2016, 111 (12): : 721 - 730
  • [7] Virtual screening using molecular simulations
    Yang, Tianyi
    Wu, Johnny C.
    Yan, Chunli
    Wang, Yuanfeng
    Luo, Ray
    Gonzales, Michael B.
    Dalby, Kevin N.
    Ren, Pengyu
    PROTEINS-STRUCTURE FUNCTION AND BIOINFORMATICS, 2011, 79 (06) : 1940 - 1951
  • [8] Protein flexibility in ligand docking and virtual screening to protein kinases
    Cavasotto, CN
    Abagyan, RA
    JOURNAL OF MOLECULAR BIOLOGY, 2004, 337 (01) : 209 - 225
  • [9] Roles of Virtual Screening and Molecular Dynamics Simulations in Discovering and Understanding Antimalarial Drugs
    Duay, Searle S.
    Yap, Rianne Casey Y.
    Gaitano, Arturo L.
    Santos, June Alexis A.
    Macalino, Stephani Joy Y.
    INTERNATIONAL JOURNAL OF MOLECULAR SCIENCES, 2023, 24 (11)
  • [10] Identification of PARP12 Inhibitors By Virtual Screening and Molecular Dynamics Simulations
    Almeleebia, Tahani M.
    Ahamad, Shahzaib
    Ahmad, Irfan
    Alshehri, Ahmad
    Alkhathami, Ali G.
    Alshahrani, Mohammad Y.
    Asiri, Mohammed A.
    Saeed, Amir
    Siddiqui, Jamshaid Ahmad
    Yadav, Dharmendra K.
    Saeed, Mohd
    FRONTIERS IN PHARMACOLOGY, 2022, 13