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

RETRACTED: Dynamics of natural product Lupenone as a potential fusion inhibitor against the spike complex of novel Semliki Forest Virus

Nobendu Mukerjee, Anubhab Das, [ ... ], Muhanna K. Al-Muhanna

Synthesis, Structure and Antibacterial Activity of Potent DNA Gyrase Inhibitors: N′-Benzoyl-3-(4-Bromophenyl)-1H-Pyrazole-5-Carbohydrazide Derivatives

Juan Sun, Peng-Cheng Lv, [ ... ], Hai-Liang Zhu

Modeling-Enabled Characterization of Novel NLRX1 Ligands

Pinyi Lu, Raquel Hontecillas, [ ... ], Josep Bassaganya-Riera

Emodin reverses leukemia multidrug resistance by competitive inhibition and downregulation of P-glycoprotein

Hongping Min, Miaomiao Niu, [ ... ], Fang Yan

Dynamic and Multi-Pharmacophore Modeling for Designing Polo-Box Domain Inhibitors

Sugunadevi Sakkiah, Silvia Senese, [ ... ], Jorge Z. Torres

Structure based comprehensive modelling, spatial fingerprints mapping and ADME screening of curcumin analogues as novel ALR2 inhibitors

Sant Kumar Verma, Suresh Thareja

PharmaNet: Pharmaceutical discovery with deep recurrent neural networks

Paola Ruiz Puentes, Natalia Valderrama, [ ... ], Pablo Arbeláez

Molecular Structure-Affinity Relationship of Bufadienolides and Human Serum Albumin In Vitro and Molecular Docking Analysis

Jing Zhou, Guodi Lu, [ ... ], Qinan Wu

Identification of potent inhibitors of HDAC2 from herbal products for the treatment of colon cancer: Molecular docking, molecular dynamics simulation, MM/GBSA calculations, DFT studies, and pharmacokinetic analysis

Madan Khanal, Arjun Acharya, [ ... ], Hari Prasad Lamichhane

Molecular Modeling Study for Inhibition Mechanism of Human Chymase and Its Application in Inhibitor Design

Mahreen Arooj, Songmi Kim, [ ... ], Keun Woo Lee

Unveiling the anti-obesity potential of Kemuning (Murraya paniculata): A network pharmacology approach

Rizka Fatriani, Firda Agustin Kartika Pratiwi, [ ... ], Wisnu Ananta Kusuma

Towards designing of a potential new HIV-1 protease inhibitor using QSAR study in combination with Molecular docking and Molecular dynamics simulations

Mouna Baassi, Mohamed Moussaoui, [ ... ], Said Belaaouad

Antibody Recognition of Cancer-Related Gangliosides and Their Mimics Investigated Using in silico Site Mapping

Mark Agostino, Elizabeth Yuriev, Paul A. Ramsland

Advertisement

Create a weekly email alert for: Molecular docking

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