In Silico Design of Small Molecules
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Computational methods now play an integral role in modern drug discovery, and include the design and management of small molecule
libraries, initial hit identification through virtual screening, optimization of the affinity and selectivity of hits, and
improving the physicochemical properties of the lead compounds. In this chapter, we survey the most important data sources
for the discovery of new molecular entities, and discuss the key considerations and guidelines for virtual chemical library
design.
