Modeling epoxidation of drug-like molecules with a deep machine learning network

被引:0
|
作者
Swamidass, S. Joshua [1 ]
机构
[1] Washington Univ, St Louis, MO 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
66
引用
收藏
页数:1
相关论文
共 50 条
  • [1] Modeling Epoxidation of Drug-like Molecules with a Deep Machine Learning Network
    Hughes, Tyler B.
    Miller, Grover P.
    Swamidass, S. Joshua
    [J]. ACS CENTRAL SCIENCE, 2015, 1 (04) : 168 - 180
  • [2] Modeling quinone formation of drug-like molecules with machine learning
    Hughes, Tyler B.
    Le Dang, Na
    Swamidass, S. Joshua
    [J]. DRUG METABOLISM REVIEWS, 2016, 48 : 107 - 107
  • [3] In Silico Prediction of Metabolic Epoxidation for Drug-like Molecules via Machine Learning Methods
    Hu, Jiajing
    Cai, Yingchun
    Li, Weihua
    Liu, Guixia
    Tang, Yun
    [J]. MOLECULAR INFORMATICS, 2020, 39 (08)
  • [4] Deep Architectures and Deep Learning in Chemoinformatics: The Prediction of Aqueous Solubility for Drug-Like Molecules
    Lusci, Alessandro
    Pollastri, Gianluca
    Baldi, Pierre
    [J]. JOURNAL OF CHEMICAL INFORMATION AND MODELING, 2013, 53 (07) : 1563 - 1575
  • [5] SPICE, A Dataset of Drug-like Molecules and Peptides for Training Machine Learning Potentials
    Eastman, Peter
    Behara, Pavan Kumar
    Dotson, David L.
    Galvelis, Raimondas
    Herr, John E.
    Horton, Josh T.
    Mao, Yuezhi
    Chodera, John D.
    Pritchard, Benjamin P.
    Wang, Yuanqing
    De Fabritiis, Gianni
    Markland, Thomas E.
    [J]. SCIENTIFIC DATA, 2023, 10 (01)
  • [6] SPICE, A Dataset of Drug-like Molecules and Peptides for Training Machine Learning Potentials
    Peter Eastman
    Pavan Kumar Behara
    David L. Dotson
    Raimondas Galvelis
    John E. Herr
    Josh T. Horton
    Yuezhi Mao
    John D. Chodera
    Benjamin P. Pritchard
    Yuanqing Wang
    Gianni De Fabritiis
    Thomas E. Markland
    [J]. Scientific Data, 10
  • [7] Transferable Machine Learning Interatomic Potential for Bond Dissociation Energy Prediction of Drug-like Molecules
    Gelzinyte, Elena
    Oeren, Mario
    Segall, Matthew D.
    Csanyi, Gabor
    [J]. JOURNAL OF CHEMICAL THEORY AND COMPUTATION, 2023, 20 (01) : 164 - 177
  • [8] Generative Network Complex for the Automated Generation of Drug-like Molecules
    Gao, Kaifu
    Duc Duy Nguyen
    Tu, Meihua
    Wei, Guo-Wei
    [J]. JOURNAL OF CHEMICAL INFORMATION AND MODELING, 2020, 60 (12) : 5682 - 5698
  • [9] A machine-learning-assisted study of the permeability of small drug-like molecules across lipid membranes
    Chen, Guang
    Shen, Zhiqiang
    Li, Ying
    [J]. PHYSICAL CHEMISTRY CHEMICAL PHYSICS, 2020, 22 (35) : 19687 - 19696
  • [10] Identifying Possible AChE Inhibitors from Drug-like Molecules via Machine Learning and Experimental Studies
    Nguyen, Trung Hai
    Tran, Phuong-Thao
    Pham, Ngoc Quynh Anh
    Hoang, Van-Hai
    Hiep, Dinh Minh
    Ngo, Son Tung
    [J]. ACS OMEGA, 2022, 7 (24): : 20673 - 20682