Virtual Screening in Drug Discovery
AUTHOR: Alvarez, Juan C. and Shoichet, Brian
PUBLISHER: CRC Press LLC
Also available at Amazon.com
Part Ioffers perspectives on both ligand-based and docking-based virtual screens. The authors of these chapters frame many of the challenges currently facing the field. Part IIconsiders the choice of compounds that are best suited as drug leads. Part IIIdiscusses ligand-based approaches, including descriptor-based similarity, traditional pharmacophore searching, and similarity based 3D-pharmacophore fingerprints. The final two sections are devoted to molecular docking. Part IVoutlines some important and practical considerations relating to the energetics of protein-ligand binding and target-site topography, whereas specific docking algorithms and strategies are discussed in Part V.
Notwithstanding this list of subjects, the book does not overwhelm you with more information than you need--many of the strategies outlined will transcend the specifics of any given method. Nor does the book purport to offer single best ways to use the programs. What it does is provide a snapshot of virtual screening that gives you easy access to strategies and techniques for lead discovery.
Daniel E. Levy, editor of the Drug Discovery Series, is the founder of DEL BioPharma, a consulting service for drug discovery programs. He also maintains a blog that explores organic chemistry.
PUBLICATION DATE: 3/24/2005