Know-How in the Development of a Program for QSAR Platform; PAS—Part 3 an extraction method of partial structure

Abstract

The PAS(Platform for Assessment from Structure) has a characteristic method in getting the partial structures. The structural specifications to be extracted are described as a text according to the defined syntax and the program interprets the terms. The syntax employed is named as FITS(Fragment Identification by Tree System)．The program succeeded in getting the same number of 103087 chemicals for 362 fragments and 381 factors used in the logP value calculation by EPI-SUITE. In Part 3, the FITS system is discussed.