Virtual screening is a firmly established technique in computational drug design which has saved the pharmaceutical industry billions of dollars since its inception. The structure-based approach involves fitting potential small molecules to a protein target, to generate predicted ligand-protein interaction properties that can significantly reduce chemical search space. Ligand-based virtual screening does not involve direct use of a 3D representation of the biological target, but instead uses known active compounds as a reference structure for screening in chemical space.

In this publication within International Pharmaceutical Industry, our Chief Scientific Officer, Mark Mackey; and Postdoctoral Scientist, Scott Midgley discuss the technical and practical considerations for modern virtual screening to ensure projects are delivered efficiently, at optimal cost, and the time to get a drug to market is as short as possible.

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