Free Energy Perturbation (FEP): Another technique in the drug discovery toolbox
Introduction When I first started using CHARMM over 20 years ago as a PhD student, I regularly came across references ...
Optimizing molecules to have both activity and the ideal range of physicochemical properties for your target involves a careful balance of sometimes conflicting data. Coloring molecules within the active site of the protein of interest by their fit to the overall project profile or by a specific property like activity or logP enables the understanding and identification of the critical compounds in your data set, providing inspiration for the optimization process.
In this web clip the options for coloring molecules in Torch are explored with particular attention shown to the ‘Color by’ feature that enables the fit of a physico-chemical property to a project profile to be used to highlight better and worse molecules.
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