Advertisement

Browse Subject Areas

?

Click through the PLOS taxonomy to find articles in your field.

For more information about PLOS Subject Areas, click here.

Molecular docking

Binding Mode Analyses and Pharmacophore Model Development for Stilbene Derivatives as a Novel and Competitive Class of α-Glucosidase Inhibitors

Yuno Lee, Songmi Kim, [ ... ], Keun Woo Lee

Molecular Features Related to HIV Integrase Inhibition Obtained from Structure- and Ligand-Based Approaches

Luciana L. de Carvalho, Vinícius G. Maltarollo, [ ... ], Albérico B. F. da Silva

Anti-Prion Activity of a Panel of Aromatic Chemical Compounds: In Vitro and In Silico Approaches

Natalia C. Ferreira, Icaro A. Marques, [ ... ], Yraima Cordeiro

Combining Machine Learning Systems and Multiple Docking Simulation Packages to Improve Docking Prediction Reliability for Network Pharmacology

Kun-Yi Hsin, Samik Ghosh, Hiroaki Kitano

Exploration of Virtual Candidates for Human HMG-CoA Reductase Inhibitors Using Pharmacophore Modeling and Molecular Dynamics Simulations

Minky Son, Ayoung Baek, [ ... ], Keun Woo Lee

Identification of Crucial Amino Acids in Mouse Aldehyde Oxidase 3 That Determine Substrate Specificity

Martin Mahro, Natércia F. Brás, [ ... ], Silke Leimkühler

Pharmacophore Modeling and Virtual Screening for the Discovery of New type 4 cAMP Phosphodiesterase (PDE4) Inhibitors

Miaomiao Niu, Fenggong Dong, [ ... ], Yueqing Gu

Molecular Mechanism of Inhibition of the Mitochondrial Carnitine/Acylcarnitine Transporter by Omeprazole Revealed by Proteoliposome Assay, Mutagenesis and Bioinformatics

Annamaria Tonazzi, Ivano Eberini, Cesare Indiveri

DB-02, a C-6-Cyclohexylmethyl Substituted Pyrimidinone HIV-1 Reverse Transcriptase Inhibitor with Nanomolar Activity, Displays an Improved Sensitivity against K103N or Y181C Than S-DABOs

Xing-Jie Zhang, Li-He Lu, [ ... ], Yong-Tang Zheng

Discovery and Characterization of a Novel Cyclic Peptide That Effectively Inhibits Ephrin Binding to the EphA4 Receptor and Displays Anti-Angiogenesis Activity

Xiaofeng Han, Yan Xu, [ ... ], Jing An

Ligand Pose and Orientational Sampling in Molecular Docking

Ryan G. Coleman, Michael Carchia, [ ... ], Brian K. Shoichet

Structural Characterization of the Binding Interactions of Various Endogenous Estrogen Metabolites with Human Estrogen Receptor α and β Subtypes: A Molecular Modeling Study

Pan Wang, Campbell McInnes, Bao Ting Zhu

In Silico and In Vivo Anti-Malarial Studies of 18β Glycyrrhetinic Acid from Glycyrrhiza glabra

Komal Kalani, Jyoti Agarwal, [ ... ], Santosh Kumar Srivastava

Advertisement

Create a weekly email alert for: Molecular docking

You can change these options by clicking profile then "Alerts and Notifications"