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Molecular docking

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

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

Identification of host transcriptome-guided repurposable drugs for SARS-CoV-1 infections and their validation with SARS-CoV-2 infections by using the integrated bioinformatics approaches

Fee Faysal Ahmed, Md. Selim Reza, [ ... ], Md. Nurul Haque Mollah

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

Sant Kumar Verma, Suresh Thareja

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

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

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

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

PharmaNet: Pharmaceutical discovery with deep recurrent neural networks

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

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

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

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

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

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

Mark Agostino, Elizabeth Yuriev, Paul A. Ramsland

A Sequence in the loop domain of hepatitis C virus E2 protein identified in silico as crucial for the selective binding to human CD81

Chun-Chun Chang, Hao-Jen Hsu, [ ... ], Je-Wen Liou

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

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

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