Concepedia

Sterenin M as a potential inhibitor of SARS-CoV-2 main protease identified from MeFSAT database using molecular docking, molecular dynamics simulation and binding free energy calculation

Jignesh Prajapati, R. B. Patel, Dweipayan Goswami, Meenu Saraf, Rakesh Rawal

Computers in Biology and Medicine · 2021 · 40 citations · 36 references

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36

Protein and ligand preparation: parameters, protocols, and influence on virtual screening enrichments

G. Madhavi Sastry, Matvey Adzhigirey, Tyler Day et al. · Journal of Computer-Aided Molecular Design · 2013 · 6K citations

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pkCSM: Predicting Small-Molecule Pharmacokinetic and Toxicity Properties Using Graph-Based Signatures

Douglas E. V. Pires, Tom L. Blundell, David B. Ascher · Journal of Medicinal Chemistry · 2015 · 5.4K citations · Full text

, , +17

Glide:  A New Approach for Rapid, Accurate Docking and Scoring. 2. Enrichment Factors in Database Screening

Thomas A. Halgren, Robert B. Murphy, Richard A. Friesner et al. · Journal of Medicinal Chemistry · 2004 · 5.2K citations

, , +17

Structure of Mpro from SARS-CoV-2 and discovery of its inhibitors

Zhenming Jin, Xiaoyu Du, Yechun Xu et al. · Nature · 2020 · 4.5K citations · Full text

, , +10

Molecular dynamics---Scalable algorithms for molecular dynamics simulations on commodity clusters

K. J. Bowers, Federico D. Sacerdoti, John K. Salmon et al. · 2006 · 2.5K citations

, , +17