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A back -propagation artificial neural net has been trained to estimate the activity values of a set of 18 N-alkyl-N-acyl- -aminoamide derivatives from the results of molecular mechanics and RHF/PM3/SCF MO semi-empirical calculations. The input descriptors include molecular properties such as the partition coefficient P, 3d structure dependent parameters, charge dependent parameters, and topological descriptors. | Journal of Chemistry Vol. 38 No.3 P. 91 - 96 2000 USING A COMBINATION OF THEORETICAL DESCRIPTORS AND A NEURAL NETWORK TO PREDICT THE ACTIVITy OF A SET OF N-ALKyL-N-ACyL-a-AMINOAMIDE DERIVATIVES Received 21-02-2000 PHAM VAN TAT PHAM NU NGQC HAN Department of Chemistry University of Dalat SUMMARY A back -propagation artificial neural net has been trained to estimate the activity values of a set of 18 N-alkyl-N-acyl-a-aminoamide derivatives from the results of molecular mechanics and RHF PM3 SCF MO semi-empirical calculations. The input descriptors include molecular properties such as the partition coefficient P 3d structure dependent parameters charge dependent parameters and topological descriptors. I - INTRODUCTION Quantitative structure-activity relationship QSAR has been used extensively in correlation molecular structure features of compounds to their biological chemical and physical properties. The preferability of QSAR is that there is quantitative connection between the microscopic molecular structure and the macroscopic empirical properties particularly biological activity of a molecule. Furthermore this connection can be used to predict empirical properties of a compound with its molecular structure given. The N-alkyl-N-acyl-a-aminoamides were synthesized and screened against several protein tyrosine phosphatases PTPase and several classes of potent and the selective inhibitors of various PTPase. The compounds of general formula in figure 1 bearing a cinnamate group were shown to exhibit low micromolar inhibitory activity against HePTP which is a phosphatase specific to hematopoeitic cells and implicated in acute leukemia. In general the skeleton of N-alkyl-N-acyl-a-aminoamide derivatives is given in figure 1 Figure 1 The skeleton of N-alkyl-N-acyl-a-aminoamide A general structure B the R1 group is replaced by a cinnamic group 91 The electrostatic interaction and bulk or steric effect and transfer property transferability of the molecules are considered as