In Silico Fragment-Based Drug Design: Approaches and Applications

Fragment-based drug design (FBDD) is a key approach in the discovery of high-quality drug candidates. As a complement to biophysical FBDD methods, in silico FBDD uses structure-based approaches to rapidly design and screen large libraries of virtual compounds, allowing for the exploration of a much larger chemical space. The webinar describes in silico FBDD methods ranging from scaffold-hopping to fragment linking and growing in the receptor active site. A method for generating a series of closely related derivatives through rule-based medicinal chemistry transformations is presented. The use of pharmacophore models and 2D/3D descriptors to guide in silico FBDD processes is also discussed.

Airdate: October 21, 2020

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