Towards the development of universal, fast and highly accurate docking/scoring methods: a long way to go.
Accelerating the drug discovery process requires predictive computational protocols capable of reducing or simplifying the synthetic and/or combinatorial challenge. Docking-based virtual screening methods have been developed and successfully applied to a number of pharmaceutical targets. In this review, we first present the current status of docking and scoring methods, with exhaustive lists of these. We next discuss reported comparative studies, outlining criteria for their interpretation. In the final section, we describe some of the remaining developments that would potentially lead to a universally applicable docking/scoring method.
Department of Chemistry, McGill University, Montréal, Québec, Canada. nicolas.moitessier@mcgill.ca
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Moitessier
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Englebienne
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Lee
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Lawandi
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Corbeil
D000465:Algorithms; D000818:Animals; D001185:Artificial Intelligence; D003198:Computer Simulation; D004353:Drug Evaluation, Preclinical / Q000379:methods*; D006801:Humans; D008670:Metals / Q000737:chemistry; D008958:Models, Molecular; D008968:Molecular Conformation; D009696:Nucleic Acids / Q000737:chemistry / Q000187:drug effects; D011506:Proteins / Q000737:chemistry / Q000187:drug effects; D015203:Reproducibility of Results; D013269:Stochastic Processes
D008670:Metals; D009696:Nucleic Acids; D011506:Proteins