Accuracy assessment of free energy calculations in drug design

被引：0
|
作者：
Fox, Thomas [1 ]
Christ, Clara [1 ]
机构：
[1] Boehringer Ingelheim Pharma GmbH & Co KG, Lead Identificat & Optimizat Support, Biberach, Germany
来源：
ABSTRACTS OF PAPERS OF THE AMERICAN CHEMICAL SOCIETY | 2014年 / 248卷
关键词：
D O I：
暂无
中图分类号：
O6 [化学];
学科分类号：
0703 ;
摘要：
158-COMP
引用
收藏
页数：1
相关论文
共 50 条
  • [31] The slow but steady rise of binding free energy calculations in drug discovery
    Huafeng Xu
    [J]. Journal of Computer-Aided Molecular Design, 2023, 37 : 67 - 74
  • [32] COMP 78-Free-energy calculations for drug lead optimization
    Jorgensen, William L.
    [J]. ABSTRACTS OF PAPERS OF THE AMERICAN CHEMICAL SOCIETY, 2008, 236
  • [33] Recent Advances in Alchemical Binding Free Energy Calculations for Drug Discovery
    Muegge, Ingo
    Hu, Yuan
    [J]. ACS MEDICINAL CHEMISTRY LETTERS, 2023, 14 (03): : 244 - 250
  • [34] Efficient free energy simulations for rational drug design
    Rodinger, T
    Howell, PL
    Pomes, R
    [J]. BIOPHYSICAL JOURNAL, 2002, 82 (01) : 485A - 486A
  • [35] Hydration free energy a fragmental model and drug design
    Pèpe, G
    Guiliani, G
    Loustalet, S
    Halfon, P
    [J]. EUROPEAN JOURNAL OF MEDICINAL CHEMISTRY, 2002, 37 (11) : 865 - 872
  • [36] Application of the free energy calculations to study drug-enzyme and drug-DNA complexes
    Cieplak, P
    [J]. MOLECULAR SIMULATION, 2002, 28 (1-2) : 173 - 186
  • [37] Assessment of Binding Affinity via Alchemical Free-Energy Calculations
    Kuhn, Maximilian
    Firth-Clark, Stuart
    Tosco, Paolo
    Mey, Antonia S. J. S.
    Mackey, Mark
    Michel, Julien
    [J]. JOURNAL OF CHEMICAL INFORMATION AND MODELING, 2020, 60 (06) : 3120 - 3130
  • [38] Comparative Assessment of Computational Methods for Free Energy Calculations of Ionic Hydration
    Zhang, Haiyang
    Jiang, Yang
    Yan, Hai
    Cui, Ziheng
    Yin, Chunhua
    [J]. JOURNAL OF CHEMICAL INFORMATION AND MODELING, 2017, 57 (11) : 2763 - 2775
  • [39] The maximal and current accuracy of rigorous protein-ligand binding free energy calculations
    Gregory A. Ross
    Chao Lu
    Guido Scarabelli
    Steven K. Albanese
    Evelyne Houang
    Robert Abel
    Edward D. Harder
    Lingle Wang
    [J]. Communications Chemistry, 6
  • [40] The maximal and current accuracy of rigorous protein-ligand binding free energy calculations
    Ross, Gregory A.
    Lu, Chao
    Scarabelli, Guido
    Albanese, Steven K.
    Houang, Evelyne
    Abel, Robert
    Harder, Edward D.
    Wang, Lingle
    [J]. COMMUNICATIONS CHEMISTRY, 2023, 6 (01)
12345