Quantitative structure-activity relationship (QSAR) models and their applicability domain analysis on HIV-1 protease inhibitors by machine learning methods

Chemometrics and Intelligent Laboratory Systems ◽

10.1016/j.chemolab.2019.103888 ◽

2020 ◽

Vol 196 ◽

pp. 103888

Author(s):

Yujia Tian ◽

Shengde Zhang ◽

Hongyan Yin ◽

Aixia Yan

Keyword(s):

Machine Learning ◽

Protease Inhibitors ◽

Domain Analysis ◽

Quantitative Structure Activity Relationship ◽

Applicability Domain ◽

Quantitative Structure ◽

Machine Learning Methods ◽

Structure Activity ◽

Qsar Models ◽

Download Full-text

Three-Dimensional Quantitative Structure−Activity Relationship Study on Cyclic Urea Derivatives as HIV-1 Protease Inhibitors: Application of Comparative Molecular Field Analysis†

Journal of Medicinal Chemistry ◽

10.1021/jm980369n ◽

1999 ◽

Vol 42 (2) ◽

pp. 249-259 ◽

Author(s):

Asim Kumar Debnath

Keyword(s):

Protease Inhibitors ◽

Three Dimensional ◽

Quantitative Structure Activity Relationship ◽

Field Analysis ◽

Comparative Molecular Field Analysis ◽

Quantitative Structure ◽

Urea Derivatives ◽

Structure Activity ◽

Relationship Study ◽

Download Full-text

Quantitative Structure-Activity Relationship of some HIV-1 Protease Inhibitors: A Fujita-Ban Type Analysis

Journal of Enzyme Inhibition ◽

10.1080/14756360109162368 ◽

2001 ◽

Vol 16 (3) ◽

pp. 185-197 ◽

Author(s):

S. B. Mekapati ◽

R. Sivakumar ◽

S. P. Gupta

Keyword(s):

Protease Inhibitors ◽

Quantitative Structure Activity Relationship ◽

Structure Activity Relationship ◽

Activity Relationship ◽

Quantitative Structure ◽

Type Analysis ◽

Structure Activity ◽

Relationship Of ◽

Download Full-text

Computational Studies on Tetrahydropyrimidine-2-one HIV-1 Protease Inhibitors: Improving Three-Dimensional Quantitative Structure−Activity Relationship Comparative Molecular Field Analysis Models by Inclusion of Calculated Inhibitor- and Receptor-Based Properties

Journal of Medicinal Chemistry ◽

10.1021/jm010417v ◽

2002 ◽

Vol 45 (4) ◽

pp. 973-983 ◽

Author(s):

Anil C. Nair ◽

Philippa Jayatilleke ◽

Xia Wang ◽

Stanislav Miertus ◽

William J. Welsh

Keyword(s):

Protease Inhibitors ◽

Three Dimensional ◽

Quantitative Structure Activity Relationship ◽

Field Analysis ◽

Computational Studies ◽

Comparative Molecular Field Analysis ◽

Quantitative Structure ◽

Structure Activity ◽

Analysis Models ◽

Download Full-text

Quantitative structure–activity relationship studies on cyclic cyanoguanidines acting as HIV-1 protease inhibitors

Bioorganic & Medicinal Chemistry ◽

10.1016/s0968-0896(99)00175-3 ◽

1999 ◽

Vol 7 (11) ◽

pp. 2549-2553 ◽

Author(s):

S.P. Gupta ◽

M. Suresh Babu

Keyword(s):

Protease Inhibitors ◽

Quantitative Structure Activity Relationship ◽

Structure Activity Relationship ◽

Activity Relationship ◽

Quantitative Structure ◽

Structure Activity ◽

Download Full-text

Dissecting Machine-Learning Prediction of Molecular Activity: Is an Applicability Domain Needed for Quantitative Structure–Activity Relationship Models Based on Deep Neural Networks?

Journal of Chemical Information and Modeling ◽

10.1021/acs.jcim.8b00348 ◽

2018 ◽

Vol 59 (1) ◽

pp. 117-126 ◽

Author(s):

Ruifeng Liu ◽

Hao Wang ◽

Kyle P. Glover ◽

Michael G. Feasel ◽

Anders Wallqvist

Keyword(s):

Machine Learning ◽

Neural Networks ◽

Deep Neural Networks ◽

Quantitative Structure Activity Relationship ◽

Structure Activity Relationship ◽

Applicability Domain ◽

Activity Relationship ◽

Quantitative Structure ◽

Structure Activity

Download Full-text

A quantitative structure-activity relationship study for structurally diverse HIV-1 protease inhibitors: contribution of conformational flexibility to inhibitory activity

Journal of Enzyme Inhibition and Medicinal Chemistry ◽

10.1080/14756360600810233 ◽

2006 ◽

Vol 21 (5) ◽

pp. 609-615

Author(s):

Keigo Gohda

Keyword(s):

Protease Inhibitors ◽

Inhibitory Activity ◽

Quantitative Structure Activity Relationship ◽

Structure Activity Relationship ◽

Conformational Flexibility ◽

Activity Relationship ◽

Quantitative Structure ◽

Structure Activity ◽

Relationship Study ◽

Download Full-text

A quantitative structure–Activity relationship study on some sulfolanes and arylthiomethanes acting as HIV-1 protease inhibitors

Bioorganic & Medicinal Chemistry ◽

10.1016/s0968-0896(98)00157-6 ◽

1998 ◽

Vol 6 (11) ◽

pp. 2185-2192 ◽

Author(s):

S.P. Gupta ◽

M.S. Babu ◽

S. Sowmya

Keyword(s):

Protease Inhibitors ◽

Quantitative Structure Activity Relationship ◽

Structure Activity Relationship ◽

Activity Relationship ◽

Quantitative Structure ◽

Structure Activity ◽

Relationship Study ◽

Download Full-text

A quantitative structure–activity relationship study on some HIV-1 protease inhibitors using molecular connectivity index

Bioorganic & Medicinal Chemistry ◽

10.1016/s0968-0896(01)00210-3 ◽

2001 ◽

Vol 9 (11) ◽

pp. 3059-3063 ◽

Author(s):

P. Gayathri ◽

V. Pande ◽

R. Sivakumar ◽

S.P. Gupta

Keyword(s):

Protease Inhibitors ◽

Quantitative Structure Activity Relationship ◽

Structure Activity Relationship ◽

Activity Relationship ◽

Quantitative Structure ◽

Molecular Connectivity ◽

Molecular Connectivity Index ◽

Structure Activity ◽

Relationship Study ◽

Download Full-text

Binary Classification of a Large Collection of Environmental Chemicals from Estrogen Receptor Assays by Quantitative Structure–Activity Relationship and Machine Learning Methods

Journal of Chemical Information and Modeling ◽

10.1021/ci400527b ◽

2013 ◽

Vol 53 (12) ◽

pp. 3244-3261 ◽

Author(s):

Qingda Zang ◽

Daniel M. Rotroff ◽

Richard S. Judson

Keyword(s):

Machine Learning ◽

Binary Classification ◽

Quantitative Structure Activity Relationship ◽

Environmental Chemicals ◽

Quantitative Structure ◽

Large Collection ◽

Machine Learning Methods ◽

Structure Activity ◽

Receptor Assays

Download Full-text

Quantitative Structure-Activity Relationship Study of the Non-Nucleoside Inhibitors of HCV NS5B Polymerase by Machine Learning Methods

Acta Physico-Chimica Sinica ◽

10.3866/pku.whxb201305171 ◽

2013 ◽

Vol 29 (08) ◽

pp. 1639-1647

Author(s):

CONG Yong ◽

◽

XUE Ying ◽

Keyword(s):

Machine Learning ◽

Quantitative Structure Activity Relationship ◽

Quantitative Structure ◽

Learning Methods ◽

Machine Learning Methods ◽

Structure Activity ◽

Relationship Study ◽

Hcv Ns5b ◽

Nucleoside Inhibitors ◽

Ns5b Polymerase

Download Full-text