COMPUTER-ASSISTED MOLECULAR DESIGN - OVERVIEW OF MODERN TECHNIQUES INQUANTITATIVE STRUCTURE-ACTIVITY-RELATIONSHIPS (QSAR)

This paper gives an overview of computer assisted molecule design usin g quantitative structure activity relationships (QSAR). In deriving a QSAR for a set of compounds, one should be aware of possible propertie s one can use to correlate with the activity of this set of compounds. The paper describes some of the traditional and also more recently us ed properties that can be calculated. The traditionally used propertie s have been those calculated for the substituent groups that were vari ed on a particular scaffold, whereas the more recently used properties are those calculated on the molecule as a whole. One of the most rece ntly used properties for comparative purposes are fields around the mo lecules. The technique is termed comparative molecular field analysis (CoMFA). The statistical techniques used to correlate the properties w ith the activity are also described and, finally, a case study is desc ribed. The case study shows the application of traditional and 3D QSAR (CoMFA) techniques on some photosystem II inhibitors.