Artificial Intelligence: A Novel Approach for Drug Discovery

Publication date: Available online 3 July 2019Source: Trends in Pharmacological SciencesAuthor(s): Óscar Díaz, James A.R. Dalton, Jesús GiraldoMolecular dynamics (MD) simulations can mechanistically explain receptor function. However, the enormous data sets that they may imply can be a hurdle. Plante and colleagues (Molecules, 2019) recently described a machine learning approach to the analysis of MD simulations. The approach successfully classified ligands and identified functional receptor motifs and thus it seems promising for mechanism-based drug discovery.
Source: Trends in Pharmacological Sciences - Category: Drugs & Pharmacology Source Type: research