Prospective evaluation of shape similarity based pose prediction method in D3R Grand Challenge 2015

被引:0
|
作者
Ashutosh Kumar
Kam Y. J. Zhang
机构
[1] RIKEN,Structural Bioinformatics Team, Center for Life Science Technologies
关键词
Shape similarity; Pose prediction; Molecular docking; Virtual screening; D3R Grand Challenge 2015;
D O I
暂无
中图分类号
学科分类号
摘要
引用
下载
收藏
页码:685 / 693
页数:8
相关论文
共 50 条
  • [21] D3R 2015 grand challenge: Assessment of prediction of binding poses and affinity rankings of blinded unpublished datasets
    Gathiaka, Symon
    Chiu, Michael
    Grethe, Jeffrey
    Amaro, Rommie
    Feher, Victoria
    Gilson, Michael
    ABSTRACTS OF PAPERS OF THE AMERICAN CHEMICAL SOCIETY, 2016, 251
  • [22] D3R Grand Challenge 4: Pose prediction and affinity ranking for BACE-1 inhibitors using ligand similarity and MM-GBSA calculations
    El Khoury, Lea
    Sasmal, Sukanya
    Mobley, David
    ABSTRACTS OF PAPERS OF THE AMERICAN CHEMICAL SOCIETY, 2019, 258
  • [23] Macrocycle modeling in ICM: benchmarking and evaluation in D3R Grand Challenge 4
    Polo C.-H. Lam
    Ruben Abagyan
    Maxim Totrov
    Journal of Computer-Aided Molecular Design, 2019, 33 : 1057 - 1069
  • [24] Affinity prediction using deep learning based on SMILES input for D3R grand challenge 4
    Sangrak Lim
    Yong Oh Lee
    Juyong Yoon
    Young Jun Kim
    Journal of Computer-Aided Molecular Design, 2022, 36 : 225 - 235
  • [25] Mathematical deep learning for pose and binding affinity prediction and ranking in D3R Grand Challenges
    Duc Duy Nguyen
    Zixuan Cang
    Kedi Wu
    Menglun Wang
    Yin Cao
    Guo-Wei Wei
    Journal of Computer-Aided Molecular Design, 2019, 33 : 71 - 82
  • [26] Mathematical deep learning for pose and binding affinity prediction and ranking in D3R Grand Challenges
    Duc Duy Nguyen
    Cang, Zixuan
    Wu, Kedi
    Wang, Menglun
    Cao, Yin
    Wei, Guo-Wei
    JOURNAL OF COMPUTER-AIDED MOLECULAR DESIGN, 2019, 33 (01) : 71 - 82
  • [27] Macrocycle modeling in ICM: benchmarking and evaluation in D3R Grand Challenge 4
    Lam, Polo C-H
    Abagyan, Ruben
    Totrov, Maxim
    JOURNAL OF COMPUTER-AIDED MOLECULAR DESIGN, 2019, 33 (12) : 1057 - 1069
  • [28] Monte Carlo on the manifold and MD refinement for binding pose prediction of protein–ligand complexes: 2017 D3R Grand Challenge
    Mikhail Ignatov
    Cong Liu
    Andrey Alekseenko
    Zhuyezi Sun
    Dzmitry Padhorny
    Sergei Kotelnikov
    Andrey Kazennov
    Ivan Grebenkin
    Yaroslav Kholodov
    Istvan Kolosvari
    Alberto Perez
    Ken Dill
    Dima Kozakov
    Journal of Computer-Aided Molecular Design, 2019, 33 : 119 - 127
  • [29] D3R 2015 and 2016 challenges: Evaluation of predictions for the grand and mini challenges
    Gathiaka, Symon
    Chiu, Michael
    Grethe, Jeff
    Liu, Shuai
    Yang, Huangwang
    Burley, Stephen
    Amaro, Rommie
    Feher, Victoria
    ABSTRACTS OF PAPERS OF THE AMERICAN CHEMICAL SOCIETY, 2016, 252
  • [30] D3R Grand Challenge 3: blind prediction of protein–ligand poses and affinity rankings
    Zied Gaieb
    Conor D. Parks
    Michael Chiu
    Huanwang Yang
    Chenghua Shao
    W. Patrick Walters
    Millard H. Lambert
    Neysa Nevins
    Scott D. Bembenek
    Michael K. Ameriks
    Tara Mirzadegan
    Stephen K. Burley
    Rommie E. Amaro
    Michael K. Gilson
    Journal of Computer-Aided Molecular Design, 2019, 33 : 1 - 18