In this work, MedChem Transformations, a modeling application for performing medicinal chemistry transformations in the context of the 3D receptor and ranking the resulting molecules is presented. The methodology is outlined and a test study using a PDE5A-Sildenafil complex is performed. The results demonstrate that including pocket atoms and preserving key interactions help generate promising candidates that are relevant to the PDE5A receptor as well as a known PDE5A ligand (Vardenafil) from the original Sildenafil molecule.

Computational approach for performing medicinal chemistry transformations within a 3D active site

242nd National Meeting (2011)

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