Computational functional group mapping for drug discovery

Download Type: Adobe PDF

Rapidly creating novel, synthetically- accessible ligands is greatly facilitated by using recent advances in computational functional group mapping that provide 3D maps for intuitive, interactive design by medicinal chemists.

Computational functional group mapping (cFGM) is emerging as a high-impact complement to existing widely used experimental and computational structure-based drug discovery methods. cFGM provides comprehensive atomic-resolution 3D maps of the affinity of functional groups that can constitute druglike molecules for a given target, typically a protein. These 3D maps can be intuitively and interactively visualized by medicinal chemists to rapidly design synthetically accessible ligands. Given that the maps can inform selection of functional groups for affinity, specificity, and pharmacokinetic properties, they are of utility for both the optimization of existing drug candidates and creating novel ones. Here,I review recent advances in cFGM with emphasis on the unique information content in the approach that offers the potential of broadly facilitating structure-based ligand design.

Share this download

More services