Computational Screening of Inhibitory Compounds for SARS-Cov-2 3CL Protease with a Database Consisting of Approved and Investigational Chemicals

Molnupiravir: First Approval

(2022) Yahiya Y. Syed   DRUGS

Design, Synthesis and Evaluation of Fused Bicyclo[2.2.2]octene as a Potential Core Scaffold for the Non-Covalent Inhibitors of SARS-CoV-2 3CLpro Main Protease

(2022) Barbara Herlah et al.   Pharmaceuticals

Computational and Crystallographic Analysis of Binding Structures of Inhibitory Compounds for HIV-1 RNase H Activity

(2022) Huiyan Lu et al.   Journal of Chemical Information and Modeling

Improved Protein–Ligand Binding Affinity Prediction with Structure-Based Deep Fusion Inference

(2021) Derek Jones et al.   Journal of Chemical Information and Modeling

Analysis of Binding Modes of Antigen–Antibody Complexes by Molecular Mechanics Calculation

(2021) Liang Qu et al.   Journal of Chemical Information and Modeling

Machine Learning-Enabled Pipeline for Large-Scale Virtual Drug Screening

(2021) Aayush Gupta et al.   Journal of Chemical Information and Modeling

AutoDock Vina 1.2.0: New Docking Methods, Expanded Force Field, and Python Bindings

(2021) Jerome Eberhardt et al.   Journal of Chemical Information and Modeling

Benchmarking the Ability of Common Docking Programs to Correctly Reproduce and Score Binding Modes in SARS-CoV-2 Protease Mpro

(2021) Shani Zev et al.   Journal of Chemical Information and Modeling

3CL Protease Inhibitors with an Electrophilic Arylketone Moiety as Anti-SARS-CoV-2 Agents

(2021) Sho Konno et al.   JOURNAL OF MEDICINAL CHEMISTRY

Optimization of Triarylpyridinone Inhibitors of the Main Protease of SARS-CoV-2 to Low-Nanomolar Antiviral Potency

(2021) Chun-Hui Zhang et al.   ACS Medicinal Chemistry Letters

Identification of the Inhibitory Compounds for Metallo-β-lactamases and Structural Analysis of the Binding Modes

(2021) Taichi Kamo et al.   CHEMICAL & PHARMACEUTICAL BULLETIN

Drug Repurposing to Identify Nilotinib as a Potential SARS-CoV-2 Main Protease Inhibitor: Insights from a Computational and In Vitro Study

(2021) Souvik Banerjee et al.   Journal of Chemical Information and Modeling

Secondary Structure and Conformational Stability of the Antigen Residues Making Contact with Antibodies

(2021) Xinyue Qiao et al.   JOURNAL OF PHYSICAL CHEMISTRY B

Repurposing of FDA-approved drugs as potential inhibitors of the SARS-CoV-2 main protease: Molecular insights into improved therapeutic discovery

(2021) Abhik Kumar Ray et al.   COMPUTERS IN BIOLOGY AND MEDICINE

Favipiravir, an anti-influenza drug against life-threatening RNA virus infections

(2020) Kimiyasu Shiraki et al.   PHARMACOLOGY & THERAPEUTICS

Fast Identification of Possible Drug Treatment of Coronavirus Disease-19 (COVID-19) through Computational Drug Repurposing Study

(2020) Junmei Wang   Journal of Chemical Information and Modeling

Improving Protein-Ligand Docking Results with High-Throughput Molecular Dynamics Simulations

(2020) Hugo Guterres et al.   Journal of Chemical Information and Modeling

Remdesivir for the Treatment of Covid-19 — Preliminary Report

(2020) John H. Beigel et al.   NEW ENGLAND JOURNAL OF MEDICINE

Crystal structure of SARS-CoV-2 main protease provides a basis for design of improved α-ketoamide inhibitors

(2020) Linlin Zhang et al.   SCIENCE

Boceprevir, GC-376, and calpain inhibitors II, XII inhibit SARS-CoV-2 viral replication by targeting the viral main protease

(2020) Chunlong Ma et al.   CELL RESEARCH

High-Throughput Screening: today’s biochemical and cell-based approaches

(2020) Vincent Blay et al.   DRUG DISCOVERY TODAY

Identification of 14 Known Drugs as Inhibitors of the Main Protease of SARS-CoV-2

(2020) Mohammad M. Ghahremanpour et al.   ACS Medicinal Chemistry Letters

Both Boceprevir and GC376 efficaciously inhibit SARS-CoV-2 by targeting its main protease

(2020) Lifeng Fu et al.   Nature Communications

Structure-Based Virtual Screening and Biochemical Validation to Discover a Potential Inhibitor of the SARS-CoV-2 Main Protease

(2020) Akshita Gupta et al.   ACS Omega

Computational Study on the Assembly of Amyloid β-Peptides in the Hydrophobic Environment

(2019) Liang Qu et al.   CHEMICAL & PHARMACEUTICAL BULLETIN

ff14SB: Improving the Accuracy of Protein Side Chain and Backbone Parameters from ff99SB

(2015) James A. Maier et al.   Journal of Chemical Theory and Computation

Recent advances in virtual screening for drug discovery

(2015) Chung-Hang Leung et al.   METHODS

Hierarchical virtual screening approaches in small molecule drug discovery

(2015) Ashutosh Kumar et al.   METHODS