chemistry journal of moldova

N.Gorinchoy et al./Chem.J.Mold. 2008, 3 (1), 94-104Step 4. Identifi cation of the toxicophore (Tph)The ECSA sub-matrix that represents the Tph was obtained by comparing the ECMC’s of the first four mosttoxic compounds in the training set. Applying the procedure described earlier [8] assuming reasonable tolerances wegot the following common 4x4 submatrix of activity:O30.457C6C5C34.7530.3283.5981.4480.2952.8042.7802.4180.296(2)Analyzing the ECMC of the active compounds in the training set we found that the same ECSA obtained fromthe four most active compounds satisfies the next 17 compounds in some conformation assuming some reasonabletolerances for the matrix elements (see below). These compounds and their corresponding ECSA are shown in Table 2with the circled four toxicophore atoms corresponding to these 4x4 matrices.Table 2The electron-conformational submatrices of toxicity and molecular structures for 17 compounds containing the Tph.The four toxicophore atoms are marked by circles.1O30.4584.753 3.598 2.804C60.328 1.448 2.780C50.295 2.418C30.2962Cl50.332Cl2C1C34.2990.3323.7881.0590.3072.6573.0752.4710.2813O10.452C2C1C64.7240.3213.5601.3880.2782.8352.7882.4230.29445Cl20.401C1C2C3Cl20.399C6C5C34.9510.3964.6470.3143.7620.9650.2953.4671.4510.3182.6532.4691.9430.2953.4372.7842.4150.32097