In-silico drug screening method based on the protein-compound affinity matrix using the factor selection technique

Sukumaran Murali; Shinichi Hojo; Hideki Tsujishita; Haruki Nakamura; Yoshifumi Fukunishi

doi:10.1016/j.ejmech.2006.12.028

In-silico drug screening method based on the protein-compound affinity matrix using the factor selection technique

Eur J Med Chem. 2007 Jul;42(7):966-76. doi: 10.1016/j.ejmech.2006.12.028. Epub 2007 Jan 13.

Authors

Sukumaran Murali¹, Shinichi Hojo, Hideki Tsujishita, Haruki Nakamura, Yoshifumi Fukunishi

Affiliation

¹ Japan Biological Information Research Center, Japan Biological Informatics Consortium, 2-41-6, Aomi, Koto-ku, Tokyo 135-0064, Japan.

PMID: 17307278
DOI: 10.1016/j.ejmech.2006.12.028

Abstract

We have developed a new in-silico drug screening method, a modified version of a docking score index (DSI) method, based on a protein-compound docking affinity matrix. By using this method, the docking scores are converted to the docking score indexes by the principal component analysis (PCA) method and each compound is projected into a PCA space. In this study, we propose a method to select a set of suitable principal component axes and evaluate the database enrichment for 12 target proteins. This method selects the new active compounds or hits, which are close to the known active compounds, thereby enhancing the database enrichment.

Publication types

Research Support, Non-U.S. Gov't

MeSH terms

Computer Simulation*
Drug Evaluation, Preclinical / methods*
Ligands
Models, Chemical
Molecular Structure
Protein Binding
Proteins / chemistry*

Substances

Ligands
Proteins