Current Computer-Aided Drug Design

Subhash C. Basak
Departments of Chemistry, Biochemistry & Molecular Biology University of Minnesota Duluth
Duluth, MN 55811


Development of Chemical Compound Libraries for In Silico Drug Screening

Author(s): Yoshifumi Fukunishi, Masami Lintuluoto.


Chemical compound libraries are the basic database for virtual (in silico) drug screening, and the number of entries has reached 20 million. Many drug-like compound libraries for virtual drug screening have been developed and released. In this review, the process of constructing a database for virtual screening is reviewed, and several popular databases are introduced. Several kinds of focused libraries have been developed. The author has developed databases for metalloproteases, and the details of the libraries are described. The library for metalloproteases was developed by improving the generation of the dominant-ion forms. For instance, the SH group is treated as S- in this library while all SH groups are protonated in the conventional libraries. In addition, metal complexes were examined as new candidates of drug-like compounds. Finally, a method for generating chemical space is introduced, and the diversity of compound libraries is discussed.

Keywords: Virtual screening, in silico screening, 3D structure generation, conformer generation, compound database, compound library, affinity fingerprint, metal complex

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Article Details

Year: 2010
Page: [90 - 102]
Pages: 13
DOI: 10.2174/157340910791202450
Price: $58