Fast docking of drug molecules to their receptor

被引：1
|
作者：
Chen, JQ [1 ]
Hanlin, C
机构：
[1] Chinese Acad Med Sci, Inst Mat Med, Beijing 100050, Peoples R China
[2] Peking Union Med Coll, Beijing 100050, Peoples R China
来源：
CHINESE SCIENCE BULLETIN | 1999年 / 44卷 / 10期
基金：
中国国家自然科学基金;
关键词：
annealing evolution; simulated annealing; molecular docking; inhibitor; genetic algorithm;
D O I：
10.1007/BF02885061
中图分类号：
O [数理科学和化学]; P [天文学、地球科学]; Q [生物科学]; N [自然科学总论];
学科分类号：
07 ; 0710 ; 09 ;
摘要：
AEDock based on AutoDock2.4 is developed with annealing evolution algorithm (AEA) in place of simulated annealing algorithm (SA) for supermolecular conformation searching. Because AEA takes advantage of both the genetic algorithm (GPI) and the simulated annealing algorithm, the results of AEDock show that AEA can predict the binding conformations of ligands with up to 10 rotatable bonds to a rigid macromolecular target. The case of 1 hvr is only one of six Gases where SA in AutoDock 2.4 failed to find an energy less than that of the crystal. it is used here to compare the performance of SA with AEA. The results of comparison show that fewer states are needed in AEA than in SA, but the success rate of AEA is much higher.
引用
收藏
页码：904 / 908
页数：5
相关论文
共 50 条
  • [1] Fast docking of drug molecules to their receptor
    CHEN Jianquan and CHI HanlinInstitute of Materia Medica
    Chinese Science Bulletin, 1999, (10) : 904 - 908
  • [2] Fast ligand docking into receptor cavities
    Nayeem, A
    Hurst, T
    Leonard, J
    ABSTRACTS OF PAPERS OF THE AMERICAN CHEMICAL SOCIETY, 1997, 213 : 13 - CINF
  • [3] DRUG DESIGN VIA RECEPTOR DOCKING
    DIXON, JS
    DESJARLAIS, R
    KUNTZ, ID
    SHERIDAN, R
    ABSTRACTS OF PAPERS OF THE AMERICAN CHEMICAL SOCIETY, 1987, 193 : 19 - COMP
  • [4] Flexible receptor docking for drug discovery
    Wong, Chung F.
    EXPERT OPINION ON DRUG DISCOVERY, 2015, 10 (11) : 1189 - 1200
  • [5] Four-Dimensional Docking: A Fast and Accurate Account of Discrete Receptor Flexibility in Ligand Docking
    Bottegoni, Giovanni
    Kufareva, Irina
    Totrov, Maxim
    Abagyan, Ruben
    JOURNAL OF MEDICINAL CHEMISTRY, 2009, 52 (02) : 397 - 406
  • [6] Docking simulations between drugs and HLA molecules associated with idiosyncratic drug toxicity
    Hirayama, Noriaki
    DRUG METABOLISM AND PHARMACOKINETICS, 2017, 32 (01) : 31 - 39
  • [7] Replica exchange molecular dynamics toolkit for drug-receptor docking
    Ito, M
    Nishikawa, T
    Nagashima, U
    NANOTECH 2003, VOL 1, 2003, : 36 - 39
  • [8] V-Dock: Fast Generation of Novel Drug-like Molecules Using Machine-Learning-Based Docking Score and Molecular Optimization
    Choi, Jieun
    Lee, Juyong
    INTERNATIONAL JOURNAL OF MOLECULAR SCIENCES, 2021, 22 (21)
  • [9] Design, Drug Likeness and Molecular Docking of Novel Molecules for Anti-Tubercular Activity
    Kumar, Lalit
    Verma, Ruchi
    LATIN AMERICAN JOURNAL OF PHARMACY, 2018, 37 (04): : 759 - 767
  • [10] WScore: A Flexible and Accurate Treatment of Explicit Water Molecules in Ligand-Receptor Docking
    Murphy, Robert B.
    Repasky, Matthew P.
    Greenwood, Jeremy R.
    Tubert-Brohman, Ivan
    Jerome, Steven
    Annabhimoju, Ramakrishna
    Boyles, Nicholas A.
    Schmitz, Christopher D.
    Abel, Robert
    Farid, Ramy
    Friesner, Richard A.
    JOURNAL OF MEDICINAL CHEMISTRY, 2016, 59 (09) : 4364 - 4384
12345