Application of the PM6 semi-empirical method to modeling proteins enhances docking accuracy of AutoDock
Zsolt Bikadi, Eszter Hazai · Journal of Cheminformatics · 2009
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Virtual Screening for HIV Protease Inhibitors: A Comparison of AutoDock 4 and Vina
Max W. Chang, Christian Ayeni, Sebastian Breuer et al. · PLoS ONE · 2010
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Virtual Screening of Natural Products against Type II Transmembrane Serine Protease (TMPRSS2), the Priming Agent of Coronavirus 2 (SARS-CoV-2)
Noor Rahman, Zarrin Basharat, Muhammad Yousuf et al. · Molecules · 2020
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Investigation of Some Antiviral N-Heterocycles as COVID 19 Drug: Molecular Docking and DFT Calculations
Mohamed Hagar, Hoda A. Ahmed, Ghadah Aljohani et al. · International Journal of Molecular Sciences · 2020
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Computational Fragment-Based Binding Site Identification by Ligand Competitive Saturation
Olgun Guvench, Alexander D. MacKerell · PLoS Computational Biology · 2009
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DynamicBind: predicting ligand-specific protein-ligand complex structure with a deep equivariant generative model
Wei Lu, Jixian Zhang, Weifeng Huang et al. · Nature Communications · 2024
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Molecular dynamics simulations and drug discovery
Jacob D Durrant, J Andrew McCammon · BMC Biology · 2011 · Review
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Protoss: a holistic approach to predict tautomers and protonation states in protein-ligand complexes
Stefan Bietz, Sascha Urbaczek, Benjamin Schulz et al. · Journal of Cheminformatics · 2014
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