Machine Learning for Molecular Modelling in Drug Design

被引：27

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

页数：3

共 13 条

[1] Machine-learning scoring functions to improve structure-based binding affinity prediction and virtual screening [J].

Ain, Qurrat Ul ;

Aleksandrova, Antoniya ;

Roessler, Florian D. ;

Ballester, Pedro J. .

WILEY INTERDISCIPLINARY REVIEWS-COMPUTATIONAL MOLECULAR SCIENCE, 2015, 5 (06) :405-424

[2] The ChEMBL bioactivity database: an update [J].

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. .

NUCLEIC ACIDS RESEARCH, 2014, 42 (D1) :D1083-D1090

[3] Improving Chemical Autoencoder Latent Space and Molecular De Novo Generation Diversity with Heteroencoders [J].

Bjerrum, Esben Jannik ;

Sattarov, Boris .

BIOMOLECULES, 2018, 8 (04)

[4] Pharmaceutical Machine Learning: Virtual High-Throughput Screens Identifying Promising and Economical Small Molecule Inhibitors of Complement Factor C1s [J].

Chen, Jonathan J. ;

Schmucker, Lyndsey N. ;

Visco, Donald P., Jr. .

BIOMOLECULES, 2018, 8 (02)

[5] In Silico HCT116 Human Colon Cancer Cell-Based Models En Route to the Discovery of Lead-Like Anticancer Drugs [J].

Cruz, Sara ;

Gomes, Sofia E. ;

Borralho, Pedro M. ;

Rodrigues, Cecilia M. P. ;

Gaudencio, Susana P. ;

Pereira, Florbela .

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 [J].

Li, Hongjian ;

Peng, Jiangjun ;

Leung, Yee ;

Leung, Kwong-Sak ;

Wong, Man-Hon ;

Lu, Gang ;

Ballester, Pedro J. .

BIOMOLECULES, 2018, 8 (01)

[7] Comparative Assessment of Scoring Functions on an Updated Benchmark: 2. Evaluation Methods and General Results [J].

Li, Yan ;

Han, Li ;

Liu, Zhihai ;

Wang, Renxiao .

JOURNAL OF CHEMICAL INFORMATION AND MODELING, 2014, 54 (06) :1717-1736

[8] Deep Neural Nets as a Method for Quantitative Structure-Activity Relationships [J].

Ma, Junshui ;

Sheridan, Robert P. ;

Liaw, Andy ;

Dahl, George E. ;

Svetnik, Vladimir .

JOURNAL OF CHEMICAL INFORMATION AND MODELING, 2015, 55 (02) :263-274

[9] Predicting Aromatic Amine Mutagenicity with Confidence: A Case Study Using Conformal Prediction [J].

Norinder, Ulf ;

Myatt, Glenn ;

Ahlberg, Ernst .

BIOMOLECULES, 2018, 8 (03)

[10] Introducing Conformal Prediction in Predictive Modeling. A Transparent and Flexible Alternative to Applicability Domain Determination [J].

Norinder, Ulf ;

Carlsson, Lars ;

Boyer, Scott ;

Eklund, Martin .

JOURNAL OF CHEMICAL INFORMATION AND MODELING, 2014, 54 (06) :1596-1603

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