Molecular Docking and Three‐Dimensional Quantitative Structure–Activity Relationships for Antitubercular Pyrimidine Derivatives

Polycyclic Aromatic Compounds ◽

10.1080/10406638.2021.1885455 ◽

2021 ◽

pp. 1-14

Author(s):

Praveen M. Parkali ◽

A. Shyam Kumar ◽

Pohamba Johanna K ◽

Shilomboleni Prodensia T ◽

Sruthi Turaga ◽

...

Keyword(s):

Molecular Docking ◽

Three Dimensional ◽

Quantitative Structure ◽

Pyrimidine Derivatives ◽

Structure Activity Relationships ◽

Structure Activity ◽

Quantitative Structure Activity Relationships

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Three-dimensional quantitative structure-activity relationships of pyrrolopyridinone as cell division cycle kinase inhibitors by CoMFA and CoMSIA

Journal of Molecular Modeling ◽

10.1007/s00894-011-1016-5 ◽

2011 ◽

Vol 17 (8) ◽

pp. 2113-2130 ◽

Author(s):

Junxia Zheng ◽

Gaokeng Xiao ◽

Jialiang Guo ◽

Longyi Rao ◽

Wei Chao ◽

...

Keyword(s):

Cell Division ◽

Kinase Inhibitors ◽

Three Dimensional ◽

Cell Division Cycle ◽

Quantitative Structure ◽

Structure Activity Relationships ◽

Structure Activity ◽

Quantitative Structure Activity Relationships

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Prediction of Cross-Recognition of Peptide-HLA A2 by Melan-A-Specific Cytotoxic T Lymphocytes Using Three-Dimensional Quantitative Structure-Activity Relationships

PLoS ONE ◽

10.1371/journal.pone.0065590 ◽

2013 ◽

Vol 8 (7) ◽

pp. e65590 ◽

Author(s):

Theres Fagerberg ◽

Vincent Zoete ◽

Sebastien Viatte ◽

Petra Baumgaertner ◽

Pedro M. Alves ◽

...

Keyword(s):

T Lymphocytes ◽

Cytotoxic T Lymphocytes ◽

Three Dimensional ◽

Quantitative Structure ◽

Structure Activity Relationships ◽

Structure Activity ◽

Quantitative Structure Activity Relationships

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From Molecular Docking to 3D-Quantitative Structure-Activity Relationships (3D-QSAR): Insights into the Binding Mode of 5-Lipoxygenase Inhibitors

Molecular Informatics ◽

10.1002/minf.201100101 ◽

2012 ◽

Vol 31 (2) ◽

pp. 123-134 ◽

Author(s):

Gokcen Eren ◽

Antonio Macchiarulo ◽

Erden Banoglu

Keyword(s):

Molecular Docking ◽

3D Qsar ◽

Binding Mode ◽

Quantitative Structure ◽

Lipoxygenase Inhibitors ◽

Structure Activity Relationships ◽

Structure Activity ◽

Quantitative Structure Activity Relationships

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Three-dimensional structural databases developed for quantitative structure—activity relationships studies

Chemometrics and Intelligent Laboratory Systems ◽

10.1016/0169-7439(90)80121-l ◽

1990 ◽

Vol 8 (2) ◽

pp. 93

Keyword(s):

Three Dimensional ◽

Quantitative Structure ◽

Structure Activity Relationships ◽

Structure Activity ◽

Quantitative Structure Activity Relationships ◽

Structural Databases

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Three-dimensional quantitative structure-activity relationships of 5-HT receptor binding data for tetrahydropyridinylindole derivatives: a comparison of the Hansch and CoMFA methods

Journal of Medicinal Chemistry ◽

10.1021/jm00077a003 ◽

1993 ◽

Vol 36 (25) ◽

pp. 4006-4014 ◽

Author(s):

Atul Agarwal ◽

Philip P. Pearson ◽

Ethan Will Taylor ◽

Hong B. Li ◽

Torsten Dahlgren ◽

...

Keyword(s):

Receptor Binding ◽

Three Dimensional ◽

Quantitative Structure ◽

Structure Activity Relationships ◽

Structure Activity ◽

Binding Data ◽

Quantitative Structure Activity Relationships

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Design of antimalarial agents based on pyrimidine derivatives as methionine aminopeptidase 1b inhibitor: Molecular docking, quantitative structure activity relationships, and molecular dynamics simulation studies

Journal of the Chinese Chemical Society ◽

10.1002/jccs.201900165 ◽

2019 ◽

Vol 67 (5) ◽

pp. 880-890

Author(s):

Maryam Iman ◽

Asghar Davood ◽

Ali Khamesipour

Keyword(s):

Molecular Dynamics ◽

Molecular Docking ◽

Dynamics Simulation ◽

Simulation Studies ◽

Quantitative Structure ◽

Methionine Aminopeptidase ◽

Pyrimidine Derivatives ◽

Antimalarial Agents ◽

Structure Activity ◽

Quantitative Structure Activity Relationships

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Towards to potential 2-cyano-pyrimidines cathepsin-K inhibitors: An in silico design and screening research based on comprehensive application of quantitative structure–activity relationships, molecular docking and ADMET prediction

Journal of Molecular Structure ◽

10.1016/j.molstruc.2019.06.020 ◽

2019 ◽

Vol 1195 ◽

pp. 914-928 ◽

Author(s):

Jiaolong Wang ◽

Wei Peng ◽

Xinyu Li ◽

Wenxiang Fan ◽

Daneng Wei ◽

...

Keyword(s):

Molecular Docking ◽

In Silico ◽

Cathepsin K ◽

Quantitative Structure ◽

In Silico Design ◽

Structure Activity Relationships ◽

Structure Activity ◽

Cathepsin K Inhibitors ◽

Quantitative Structure Activity Relationships

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Combined Three Dimensional Quantitative Structure Activity Relationships (3D-QSAR) Modeling and Molecular Docking Studies on Naphthoquinone Analogs as Proteasome Inhibitors

Letters in Drug Design & Discovery ◽

10.2174/157018013804725125 ◽

2012 ◽

Vol 10 (2) ◽

pp. 129-144 ◽

Author(s):

Guanhong Xu ◽

Zhou Zhou ◽

Fei Li

Keyword(s):

Molecular Docking ◽

Three Dimensional ◽

Proteasome Inhibitors ◽

3D Qsar ◽

Docking Studies ◽

Quantitative Structure ◽

Qsar Modeling ◽

Molecular Docking Studies ◽

Structure Activity ◽

Quantitative Structure Activity Relationships

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Predicting anti-androgenic activity of bisphenols using molecular docking and quantitative structure-activity relationships

Chemosphere ◽

10.1016/j.chemosphere.2016.08.062 ◽

2016 ◽

Vol 163 ◽

pp. 373-381 ◽

Author(s):

Xianhai Yang ◽

Huihui Liu ◽

Qian Yang ◽

Jining Liu ◽

Jingwen Chen ◽

...

Keyword(s):

Molecular Docking ◽

Quantitative Structure ◽

Structure Activity Relationships ◽

Structure Activity ◽

Androgenic Activity ◽

Quantitative Structure Activity Relationships

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Three-Dimensional Quantitative Structure−Activity Relationships from Molecular Similarity Matrices and Genetic Neural Networks. 1. Method and Validations

Journal of Medicinal Chemistry ◽

10.1021/jm970487v ◽

1997 ◽

Vol 40 (26) ◽

pp. 4347-4359 ◽

Author(s):

Sung-Sau So ◽

Martin Karplus

Keyword(s):

Neural Networks ◽

Molecular Similarity ◽

Three Dimensional ◽

Quantitative Structure ◽

Structure Activity Relationships ◽

Structure Activity ◽

Quantitative Structure Activity Relationships ◽

Similarity Matrices

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