Concepedia

D3R grand challenge 4: blind prediction of protein–ligand poses, affinity rankings, and relative binding free energies

conor parks, Zied Gaieb, Michael Chiu, Huanwang Yang, Chenghua Shao, W. Patrick Walters, Johanna M. Jansen, Georgia B. McGaughey, Richard A. Lewis, Scott D. Bembenek,

Journal of Computer-Aided Molecular Design · 2020 · 145 citations · 81 references

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81

Random Forests

Leo Breiman · Machine Learning · 2001 · 126.2K citations · Full text

Scikit-learn: Machine Learning in Python

Fabián Pedregosa, Gaël Varoquaux, Alexandre Gramfort et al. · arXiv (Cornell University) · 2012 · 63.7K citations · Full text

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AutoDock Vina: Improving the speed and accuracy of docking with a new scoring function, efficient optimization, and multithreading

Oleg Trott, Arthur J. Olson · Journal of Computational Chemistry · 2009 · 37.1K citations · Full text

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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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Experimental and computational approaches to estimate solubility and permeability in drug discovery and development settings

Christopher A. Lipinski, Franco Lombardo, Beryl W. Dominy et al. · Advanced Drug Delivery Reviews · 1997 · 11.2K citations

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