INTERNET SYSTEM PREDICTING THE SPECTRUM OF BIOLOGICAL ACTIVITY OF CHEMICAL COMPOUNDS

Abstract

Previously [1, 2], we have developed a computer program for predicting the activity spectrum of substances (PASS), which is capable of assessing with a sufficiently high accuracy the probability of manifestation of various types of biological activity of a given substance. The activity prognosis is made by the PASS program proceeding from the structural formula of a given compound and is based on an analysis of the data base including structural formulas and activity characteristics of many known biologically active substances. The program package of PASS Version 1.603 (April, 2002) is capable of predicting 783 activity types based on quantitative structure – activity relationship (QSAR) analysis for a teaching set including more than 45,000 substances. The PASS program has been successfully employed for several years in a number of Russian and foreign research institutions In order to introduce this facility to a broader circle of specialists engaged in the drug design, we have developed a demonstration Internet version of PASS accessible since July 27, 1998 [3]. During the time period from that date to December 25, 2001, the site registered 435 users from more than 30 countries and performed activity predictions for more than 2800 chemical compounds, which corresponds to an average of 200 – 300 requests per month. The first Internet version of PASS possessed some disadvantages, being limited in the number of predicted activity types (a total of 319) and showing certain instability in the system functioning. The interest of users in the first demonstration Internet version of PASS stimulated us to develop a new, updated variant of the Internet PASS System for predicting the activity spectrum of substances based on the latest version of the PASS program.