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Hit expansion with ligand-based virtual screening

Join us on 26th June

3D ligand-based similarity alignment provides a fast and complementary approach to structure-based methods, even when little or no protein structure information exists. In this workshop, we will start by exploring the mutual alignments of a few known active compounds in a Heat Shock Protein 90 project to generate a binding site hypothesis. The binding site hypothesis can be used as a reference against which we evaluate a small library that we will enumerate to explore the SAR around an initial hit compound. Finally, we will show you how you can carry out a fast virtual screening of pre-prepared vendor libraries for scaffold-hopping to explore new areas of chemistry space in which the compounds have a similar 3D shape and electrostatics to the initial hit but different 2D structures. One application of this would be to get out of the space covered by a competitor’s patent. 

Our team will be happy to answer your questions about any area of StarDrop and will also show some hints and tips to help you achieve your goals.