Analysis of Fluorescence Property for Bio-imaging Molecules by Electronic-Structure Data Mining

Abstract

A chemoinformatics system is developed for molecular search. The system consists of molecular database storing computational results of electric-structure calculations, a knowledge search tool using text-mining technique, molecular similarity analysis tools, and data-mining tool using statistical analytic methods. Based on the calculated energy spectra of molecules, molecular similarity is quantitatively evaluated. In our chemoinformatic system, important electronic factors are automatically suggested through automatic (machine-learning-type) comparisons of experimental data with the accumulated computational data. Literature database is combined with the present database by using a text-mining tool in which important keywords of molecules are extracted from electronic files of scientific papers. The present system is applied to discover tyrosinase inhibitors.