Deep learning based scoring function for predicting protein-ligand binding affinities

被引:0
|
作者
Hassan, Md Mahmudulla [2 ]
Castaneda, Daniel [2 ]
Sirimulla, Suman [1 ]
机构
[1] St Louis Coll Pharm, Basic Sci, St Louis, MO USA
[2] Univ Texas El Paso, Comp Sci & Pharm, El Paso, TX 79968 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
126
引用
收藏
页数:1
相关论文
共 50 条
  • [41] Development and Evaluation of MM/GBSA Based on a Variable Dielectric GB Model for Predicting Protein-Ligand Binding Affinities
    Wang, Ercheng
    Liu, Hui
    Wang, Junmei
    Weng, Gaoqi
    Sun, Huiyong
    Wang, Zhe
    Kang, Yu
    Hou, Tingjun
    JOURNAL OF CHEMICAL INFORMATION AND MODELING, 2020, 60 (11) : 5353 - 5365
  • [42] Predicting Protein-Ligand Binding Specificity Based on Ensemble Clustering
    Guo, Ziyi
    Chen, Brian Y.
    PROCEEDINGS 2015 IEEE INTERNATIONAL CONFERENCE ON BIOINFORMATICS AND BIOMEDICINE, 2015, : 1239 - 1245
  • [43] Predicting protein-ligand binding affinities using transferable atom equivalent (TAE) techniques and machine-learning methods
    Breneman, CM
    Sukumar, N
    Ryan, MD
    Feng, J
    Tropsha, A
    Embrechts, MJ
    ABSTRACTS OF PAPERS OF THE AMERICAN CHEMICAL SOCIETY, 2003, 225 : U778 - U778
  • [44] Towards full Quantum-Mechanics-based Protein-Ligand Binding Affinities
    Ehrlich, Stephan
    Goeller, Andreas H.
    Grimme, Stefan
    CHEMPHYSCHEM, 2017, 18 (08) : 898 - 905
  • [45] LigScore:: a novel scoring function for predicting binding affinities
    Krammer, A
    Kirchhoff, PD
    Jiang, X
    Venkatachalam, CM
    Waldman, M
    JOURNAL OF MOLECULAR GRAPHICS & MODELLING, 2005, 23 (05): : 395 - 407
  • [46] Calculation of protein-ligand binding affinities based on a fragment quantum mechanical method
    Liu, Jinfeng
    Wang, Xianwei
    Zhang, John Z. H.
    He, Xiao
    RSC ADVANCES, 2015, 5 (129) : 107020 - 107030
  • [47] Accurate prediction of binding modes and binding affinities of protein-ligand complexes
    Friesner, RA
    ABSTRACTS OF PAPERS OF THE AMERICAN CHEMICAL SOCIETY, 2005, 230 : U1282 - U1283
  • [48] EQUIBIND: A geometric deep learning-based protein-ligand binding prediction method
    Li, Yuze
    Li, Li
    Wang, Shuang
    Tang, Xiaowen
    DRUG DISCOVERIES AND THERAPEUTICS, 2023, 17 (05): : 363 - 364
  • [49] Computationally predicting binding affinity in protein-ligand complexes: free energy-based simulations and machine learning-based scoring functions
    Wang, Debby D.
    Zhu, Mengxu
    Yan, Hong
    BRIEFINGS IN BIOINFORMATICS, 2021, 22 (03)
  • [50] Knowledge-based scoring function to predict protein-ligand interactions
    Gohlke, H
    Hendlich, M
    Klebe, G
    JOURNAL OF MOLECULAR BIOLOGY, 2000, 295 (02) : 337 - 356