Adaptive scoring for comparing ligand binding sites and predicting binding modes and affinities

被引:0
|
作者
Kuhn, Leslie A. [1 ,2 ]
Tonero, Matthew E. [1 ]
Van Voorst, Jeffrey R. [1 ,2 ]
Zavodszky, Maria I. [1 ]
机构
[1] Michigan State Univ, Dept Biochem & Mol Biol, E Lansing, MI 48824 USA
[2] Michigan State Univ, Dept Comp Sci & Engn, E Lansing, MI 48824 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
70-CINF
引用
收藏
页数:1
相关论文
共 50 条
  • [41] Path-Integral Method for Predicting Relative Binding Affinities of Protein-Ligand Complexes
    Mulakala, Chandrika
    Kaznessis, Yiannis N.
    JOURNAL OF THE AMERICAN CHEMICAL SOCIETY, 2009, 131 (12) : 4521 - 4528
  • [42] Modeling Ligand Binding Site Water Networks with Site Identification by Ligand Competitive Saturation: Impact on Ligand Binding Orientations and Relative Binding Affinities
    Kumar, Anmol
    Goel, Himanshu
    Yu, Wenbo
    Zhao, Mingtian
    MacKerell Jr, Alexander D.
    JOURNAL OF CHEMICAL THEORY AND COMPUTATION, 2024,
  • [43] Predicting Protein-Ligand Binding Sites Based on an Improved Geometric Algorithm
    He, Jing
    Wei, Dong-Qing
    Wang, Jing-Fang
    Chou, Kuo-Chen
    PROTEIN AND PEPTIDE LETTERS, 2011, 18 (10): : 997 - 1001
  • [44] LIGSITEcsc:: predicting ligand binding sites using the Connolly surface and degree of conservation
    Huang, Bingding
    Schroeder, Michael
    BMC STRUCTURAL BIOLOGY, 2006, 6
  • [45] Automatic generation of bioinformatics tools for predicting protein-ligand binding sites
    Komiyama, Yusuke
    Banno, Masaki
    Ueki, Kokoro
    Saad, Gul
    Shimizu, Kentaro
    BIOINFORMATICS, 2016, 32 (06) : 901 - 907
  • [46] Influence of Dimehylsulfoxide on Protein-Ligand Binding Affinities
    Cubrilovic, Dragana
    Zenobi, Renato
    ANALYTICAL CHEMISTRY, 2013, 85 (05) : 2724 - 2730
  • [47] An Efficient Computational Method for Calculating Ligand Binding Affinities
    Suenaga, Atsushi
    Okimoto, Noriaki
    Hirano, Yoshinori
    Fukui, Kazuhiko
    PLOS ONE, 2012, 7 (08):
  • [48] Quantitative predictions of protein-ligand binding affinities
    Mobley, David L.
    ABSTRACTS OF PAPERS OF THE AMERICAN CHEMICAL SOCIETY, 2009, 237
  • [49] Ligand binding affinities from MD simulations.
    Åqvist, J
    ABSTRACTS OF PAPERS OF THE AMERICAN CHEMICAL SOCIETY, 2002, 223 : U468 - U468
  • [50] Estimating binding affinities for enzyme-ligand complexes
    Wang, RX
    Li, WZ
    Lai, LH
    Tang, YQ
    ACTA PHYSICO-CHIMICA SINICA, 1998, 14 (09) : 826 - 832