MADALINA HRUBARU, LASZLO TARKO QSAR STUDIES REGARDING SOME NOT YET SYNTHESIZED TACRINE DERIVATIVES
In QSAR study #1 the analyzed group includes only 127 molecules in the calibration set (molecules having known value of the biochemical activity). There are six molecular fragments identified as favorable for a high value of the bio-activity. The equation QSAR #1 emphasized a very complex influence of the constitutional and electrostatic/electronic characteristics and molecular size on bio-activity of tacrine derivatives. In addition, one can inferr the existence of some synergistic effects of certain molecular features. The second QSAR study uses a very different database: 103 molecules in the calibration set, 47 molecules in the validation set (the most similar molecules in the calibration set with the molecules in the prediction set) and 34 molecules in the prediction set (molecules having unknow value of the biochemical activity). According to a specific statistical criterion, there are seven molecules in the prediction set identified as recommended for synthesis.
Keywords: Drug design, QSPR/QSAR, Tacrine derivatives