Protein ensemble generation for improved ligand-protein docking

被引:0
|
作者
Nayeem, Akbar [1 ]
Rossi, Karen A. [1 ]
Kimura, S. Roy [2 ]
Krystek, Stanley R., Jr. [1 ]
机构
[1] Bristol Myers Squibb Co, Comp Assisted Drug Design, Princeton, NJ 08543 USA
[2] Bristol Myers Squibb Co, Res & Dev, Dept Comp Assisted Drug Design, Wallingford, CT 06492 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
210-COMP
引用
收藏
页数:1
相关论文
共 50 条
  • [21] Fragment-Based Ligand-Protein Contact Statistics: Application to Docking Simulations
    Macari, Gabriele
    Toti, Daniele
    Del Moro, Carlo
    Polticelli, Fabio
    INTERNATIONAL JOURNAL OF MOLECULAR SCIENCES, 2019, 20 (10)
  • [22] Aromatic interactions at the ligand-protein interface: Implications for the development of docking scoring functions
    Brylinski, Michal
    CHEMICAL BIOLOGY & DRUG DESIGN, 2018, 91 (02) : 380 - 390
  • [23] Ligand-protein inverse docking and its potential use in the computer search of protein targets of a small molecule
    Chen, YZ
    Zhi, DG
    PROTEINS-STRUCTURE FUNCTION AND GENETICS, 2001, 43 (02): : 217 - 226
  • [24] Anisotropic Friction in a Ligand-Protein Complex
    Cai, Wanhao
    Jaeger, Miriam
    Bullerjahn, Jakob T.
    Hugel, Thorsten
    Wolf, Steffen
    Balzer, Bizan N.
    NANO LETTERS, 2023, 23 (10) : 4111 - 4119
  • [25] Dynamics and thermodynamics of ligand-protein interactions
    Homans, S. W.
    BIOACTIVE CONFORMATION I, 2007, 272 : 51 - 82
  • [26] Improved Prediction of Ligand-Protein Binding Affinities by Meta-modeling
    Lee, Ho-Joon
    Emani, Prashant S.
    Gerstein, Mark B.
    JOURNAL OF CHEMICAL INFORMATION AND MODELING, 2024, 64 (23) : 8684 - 8704
  • [27] Accurate ligand-protein docking in CASP15 using the ClusPro LigTBM server
    Kotelnikov, Sergei
    Ashizawa, Ryota
    Popov, Konstantin I.
    Khan, Omeir
    Ignatov, Mikhail
    Li, Stan Xiaogang
    Hassan, Mosavverul
    Coutsias, Evangelos A.
    Poda, Gennady
    Padhorny, Dzmitry
    Tropsha, Alexander
    Vajda, Sandor
    Kozakov, Dima
    PROTEINS-STRUCTURE FUNCTION AND BIOINFORMATICS, 2023, 91 (12) : 1822 - 1828
  • [28] Ligand-protein interactions in the glutamate receptor
    Jayaraman, V
    Keesey, R
    Madden, DR
    BIOCHEMISTRY, 2000, 39 (30) : 8693 - 8697
  • [29] Bridging Molecular Docking to Molecular Dynamics in Exploring Ligand-Protein Recognition Process: An Overview
    Salmaso, Veronica
    Moro, Stefano
    FRONTIERS IN PHARMACOLOGY, 2018, 9
  • [30] Prediction of potential toxicity and side effect protein targets of a small molecule by a ligand-protein inverse docking approach
    Chen, YZ
    Ung, CY
    JOURNAL OF MOLECULAR GRAPHICS & MODELLING, 2001, 20 (03): : 199 - 218