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Molecular docking

A Computational Approach to Evaluate the Androgenic Affinity of Iprodione, Procymidone, Vinclozolin and Their Metabolites

Corrado Lodovico Galli, Cristina Sensi, [ ... ], Ivano Eberini

Anti-Aggregating Effect of the Naturally Occurring Dipeptide Carnosine on Aβ1-42 Fibril Formation

Alessandra Aloisi, Amilcare Barca, [ ... ], Tiziano Verri

A Ligand Channel through the G Protein Coupled Receptor Opsin

Peter W. Hildebrand, Patrick Scheerer, [ ... ], Martin Heck

Structure-Based Understanding of Binding Affinity and Mode of Estrogen Receptor α Agonists and Antagonists

Sehan Lee, Mace G. Barron

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

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

An Innovative Strategy for Dual Inhibitor Design and Its Application in Dual Inhibition of Human Thymidylate Synthase and Dihydrofolate Reductase Enzymes

Mahreen Arooj, Sugunadevi Sakkiah, Guang ping Cao, Keun Woo Lee

A network pharmacology approach to explore active compounds and pharmacological mechanisms of a patented Chinese herbal medicine in the treatment of endometriosis

Yan Wu, Yuhang Zhu, [ ... ], Fan Qu

Identification of a Small Molecule Inhibitor of RAD52 by Structure-Based Selection

Katherine Sullivan, Kimberly Cramer-Morales, [ ... ], Tomasz Skorski

Finding inhibitors for PCSK9 using computational methods

Rida Zainab, Afshan Kaleem, [ ... ], Daniel C. Hoessli

Deciphering the Glycan Preference of Bacterial Lectins by Glycan Array and Molecular Docking with Validation by Microcalorimetry and Crystallography

Jeremie Topin, Julie Arnaud, [ ... ], Aline Thomas

Spectrophotometric and molecular modelling studies on in vitro interaction of tyrosine kinase inhibitor linifanib with bovine serum albumin

Tanveer A. Wani, Ahmed H. Bakheit, [ ... ], Ibrahim A. Darwish

Computational drug repurposing strategy predicted peptide-based drugs that can potentially inhibit the interaction of SARS-CoV-2 spike protein with its target (humanACE2)

Samuel Egieyeh, Elizabeth Egieyeh, [ ... ], Burtram Fielding

Computational Insights into the Inhibitory Mechanism of Human AKT1 by an Orally Active Inhibitor, MK-2206

Mohd Rehan, Mohd A. Beg, [ ... ], Galila F. Zaher

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