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From Data to Knowledge: Systematic Review of Tools for Automatic Analysis of Molecular Dynamics Output
2022
Frontiers in Pharmacology
An increasing number of crystal structures available on one side, and the boost of computational power available for computer-aided drug design tasks on the other, have caused that the structure-based drug design tools are intensively used in the drug development pipelines. Docking and molecular dynamics simulations, key representatives of the structure-based approaches, provide detailed information about the potential interaction of a ligand with a target receptor. However, at the same time,
doi:10.3389/fphar.2022.844293
pmid:35359865
pmcid:PMC8960308
fatcat:a5hw6tqawne3vg46scvjcxrg4u