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

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.