Literature summary for 1.5.1.3 extracted from

Lerner, M.G.; Bowman, A.L.; Carlson, H.A.
Incorporating dynamics in E. coli dihydrofolate reductase enhances structure-based drug discovery (2007), J. Chem. Inf. Model., 47, 2358-2365.

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Application

Application	Comment	Organism
drug development	receptor-based pharmacophore models based on ensembles of protein conformations from molecular dynamics simulations of enzyme in complex with NADPH in both the closed and open conformation of the M20 loop. Optimal models identify enzyme inhibitors over druglike noninhibitors. Model performance improves with increased dynamic sampling	Escherichia coli

Organism

Organism	UniProt	Comment	Textmining
Escherichia coli	-	-	-

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Release 2023.1 (January 2023)