Concepedia

Pharmacophore-based virtual screening, 3D QSAR, Docking, ADMET, and MD simulation studies: An in silico perspective for the identification of new potential HDAC3 inhibitors

Goverdhan Lanka, Darakhshan Begum, Suvankar Banerjee, Nilanjan Adhikari, Perumal Yogeeswari, Balaram Ghosh

Computers in Biology and Medicine · 2023 · 100 citations · 66 references

DOI

Concepts

References

66

The Protein Data Bank

Helen M. Berman · Nucleic Acids Research · 2000 · 39.8K citations

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AutoDock4 and AutoDockTools4: Automated docking with selective receptor flexibility

Garrett M. Morris, Ruth Huey, William Lindstrom et al. · Journal of Computational Chemistry · 2009 · 25K citations · Full text

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Glide:  A New Approach for Rapid, Accurate Docking and Scoring. 1. Method and Assessment of Docking Accuracy

Richard A. Friesner, Jay L. Banks, Robert B. Murphy et al. · Journal of Medicinal Chemistry · 2004 · 9.9K citations

, , +17

LIGPLOT: a program to generate schematic diagrams of protein-ligand interactions

Andrew C. Wallace, Roman A. Laskowski, Janet M. Thornton · Protein Engineering Design and Selection · 1995 · 5.7K 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

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