In Silico Design of Small Molecules

  • Paul H. Bernardo
  • Joo Chuan TongEmail author
Part of the Methods in Molecular Biology book series (MIMB, volume 800)


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.

Key words

Bioinformatics Computational biology Virtual chemical library Virtual combinatorial library Computer-aided drug design 


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Copyright information

© Springer Science+Business Media, LLC 2012

Authors and Affiliations

  1. 1.Institute of Chemical and Engineering SciencesAgency for Science Technology and Research (A*STAR)SingaporeSingapore
  2. 2.Department of Biochemistry, Yong Loo Lin School of MedicineNational University of SingaporeSingaporeSingapore

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