Machine Learning for Molecular Modelling in Drug Design

被引：26
作者：
Ballester, Pedro J. [1 ]
机构：
[1] Aix Marseille Univ, CNRS, Inst Paoli Calmettes, Canc Res Ctr Marseille,INSERM,CRCM, F-13009 Marseille, France
来源：
BIOMOLECULES | 2019年 / 9卷 / 06期
关键词：
D O I：
10.3390/biom9060216
中图分类号：
Q5 [生物化学]; Q7 [分子生物学];
学科分类号：
071010 ; 081704 ;
摘要：
引用
收藏
页数：3
相关论文
共 13 条
  • [1] Machine-learning scoring functions to improve structure-based binding affinity prediction and virtual screening
    Ain, Qurrat Ul
    Aleksandrova, Antoniya
    Roessler, Florian D.
    Ballester, Pedro J.
    [J]. WILEY INTERDISCIPLINARY REVIEWS-COMPUTATIONAL MOLECULAR SCIENCE, 2015, 5 (06) : 405 - 424
  • [2] The ChEMBL bioactivity database: an update
    Bento, A. Patricia
    Gaulton, Anna
    Hersey, Anne
    Bellis, Louisa J.
    Chambers, Jon
    Davies, Mark
    Krueger, Felix A.
    Light, Yvonne
    Mak, Lora
    McGlinchey, Shaun
    Nowotka, Michal
    Papadatos, George
    Santos, Rita
    Overington, John P.
    [J]. NUCLEIC ACIDS RESEARCH, 2014, 42 (D1) : D1083 - D1090
  • [3] Improving Chemical Autoencoder Latent Space and Molecular De Novo Generation Diversity with Heteroencoders
    Bjerrum, Esben Jannik
    Sattarov, Boris
    [J]. BIOMOLECULES, 2018, 8 (04)
  • [4] Pharmaceutical Machine Learning: Virtual High-Throughput Screens Identifying Promising and Economical Small Molecule Inhibitors of Complement Factor C1s
    Chen, Jonathan J.
    Schmucker, Lyndsey N.
    Visco, Donald P., Jr.
    [J]. BIOMOLECULES, 2018, 8 (02):
  • [5] In Silico HCT116 Human Colon Cancer Cell-Based Models En Route to the Discovery of Lead-Like Anticancer Drugs
    Cruz, Sara
    Gomes, Sofia E.
    Borralho, Pedro M.
    Rodrigues, Cecilia M. P.
    Gaudencio, Susana P.
    Pereira, Florbela
    [J]. BIOMOLECULES, 2018, 8 (03)
  • [6] The Impact of Protein Structure and Sequence Similarity on the Accuracy of Machine-Learning Scoring Functions for Binding Affinity Prediction
    Li, Hongjian
    Peng, Jiangjun
    Leung, Yee
    Leung, Kwong-Sak
    Wong, Man-Hon
    Lu, Gang
    Ballester, Pedro J.
    [J]. BIOMOLECULES, 2018, 8 (01)
  • [7] Comparative Assessment of Scoring Functions on an Updated Benchmark: 2. Evaluation Methods and General Results
    Li, Yan
    Han, Li
    Liu, Zhihai
    Wang, Renxiao
    [J]. JOURNAL OF CHEMICAL INFORMATION AND MODELING, 2014, 54 (06) : 1717 - 1736
  • [8] Deep Neural Nets as a Method for Quantitative Structure-Activity Relationships
    Ma, Junshui
    Sheridan, Robert P.
    Liaw, Andy
    Dahl, George E.
    Svetnik, Vladimir
    [J]. JOURNAL OF CHEMICAL INFORMATION AND MODELING, 2015, 55 (02) : 263 - 274
  • [9] Predicting Aromatic Amine Mutagenicity with Confidence: A Case Study Using Conformal Prediction
    Norinder, Ulf
    Myatt, Glenn
    Ahlberg, Ernst
    [J]. BIOMOLECULES, 2018, 8 (03)
  • [10] Introducing Conformal Prediction in Predictive Modeling. A Transparent and Flexible Alternative to Applicability Domain Determination
    Norinder, Ulf
    Carlsson, Lars
    Boyer, Scott
    Eklund, Martin
    [J]. JOURNAL OF CHEMICAL INFORMATION AND MODELING, 2014, 54 (06) : 1596 - 1603
12