Application of electron conformational-genetic algorithm approach to 1,4-dihydropyridines as calcium channel antagonists: pharmacophore identification and bioactivity prediction.

Two different approaches, namely the electron conformational and genetic algorithm methods (EC-GA), were combined to identify a pharmacophore group and to predict the antagonist activity of 1,4-dihydropyridines (known calcium channel antagonists) from molecular structure descriptors. To identify the pharmacophore, electron conformational matrices of congruity (ECMC)-which include atomic charges as diagonal elements and bond orders and interatomic distances as off-diagonal elements-were arranged for all compounds. The ECMC of the compound with the highest activity was chosen as a template and compared with the ECMCs of other compounds within given tolerances to reveal the electron conformational submatrix of activity (ECSA) that refers to the pharmacophore.

4D-QSAR analysis and pharmacophore modeling: electron conformational-genetic algorithm approach for penicillins.

4D-QSAR studies were performed on a series of 87 penicillin analogues using the electron conformational-genetic algorithm (EC-GA) method. In this EC-based method, each conformation of the molecular system is described by a matrix (ECMC) with both electron structural parameters and interatomic distances as matrix elements. Multiple comparisons of these matrices within given tolerances for high active and low active penicillin compounds allow one to separate a smaller number of matrix elements (ECSA) which represent the pharmacophore groups.

Pharmacophore identification and bioactivity prediction for triaminotriazine derivatives by electron conformational-genetic algorithm QSAR method.

The electron conformational-genetic algorithm (EC-GA) method has been employed as a 4D-QSAR approach to reveal the pharmacophore (Pha) and to predict anticancer activity in the N-morpholino triaminotriazine derivatives. The electron conformational matrices of congruity (ECMCs) identified by electronic and structural parameters are constructed from data of conformational analysis and electronic structure calculation of molecules. Comparing the matrices, electron conformational submatrix of activity (ECSA, Pha) are revealed that are common for these compounds within a minimum tolerance.