A critical assessment of docking programs and scoring functions.
By G. Warren, C. W. Andrews, A. Capelli, Brian Clarke, Judith M. LaLonde, M. Lambert, M. Lindvall, Neysa Nevins, S. Semus, S. Senger and 5 more. 2006
1,660 citations recorded by the source corpus.
Subfields: Computational Theory and Mathematics, Molecular Biology
How researchers see this paper
The researchers whose trusted networks rank it highest, strongest advocate first. Every researcher gets a different order.
In Computational Theory and Mathematics
- Shengyou Huang
- Elizabeth Yuriev
- Paul A. Ramsland
- N. V. Dokholyan
- Xiaoqin Zou
- Roderick E. Hubbard
- Anthony Nicholls
- Alexander Tropsha
In Molecular Biology
- Shengyou Huang
- Xiaoqin Zou
- Elizabeth Yuriev
- Paul A. Ramsland
- N. V. Dokholyan
- Torsten Schwede
- Roderick E. Hubbard
- Anthony Nicholls
Citations in the corpus
- Assessment of ligand binding residue predictions in CASP9 (2011, background): “…where the chemical identity of the ligand is given, and the correct geometric orientation of the molecule in the receptor protein is to be determined.21 –25 In CASP, however, the chemical identity of the ligand is unknown at the time of prediction, and only the interacting residues are predicted.”
- Virtual screening strategies in drug discovery: a critical review. (2013, methodology): “FlexX [51] No http://www.”
- MedusaScore: An Accurate Force-Field Based Scoring Function for Virtual Drug Screening (2008, background): “Despite the progress in docking methodologies, recent studies have shown that scoring functions are becoming a bottleneck in structure-based virtual screening14-16.”
- Predicting drug metabolism: experiment and/or computation? (2015, methodology): “Current automated docking methods are not particularly promising for 3D-QSAR modelling because of the poor performance of the available scoring functions 56 .”
- Using AutoDock for Ligand‐Receptor Docking (2008, background): “There have been several excellent publications that compare docking methods and scoring functions (Kontoyianni et al. 2004; Warren et al. 2006) and provide some cautions on how such comparisons should be carried out (Cole et al., 2005).”
- Binding of Small-Molecule Ligands to Proteins: “What You See” Is Not Always “What You Get” (2009, neutral): “Its power to discriminate binders from nonbinders varies widely depending on the target protein (Graves et al., 2008; Warren et al., 2006).”