Using a self-organizing map (SOM) and support vector machine, two classification models were built to predict whether a compound is a selective inhibitor toward the two Acyl-coenzyme A: cholesterol acyltransferase (ACAT) isozymes, ACAT-1 and ACAT-2. A dataset of 97 ACAT inhibitors was collected. For each molecule, the global descriptors, 2D and 3D property autocorrelation descriptors and autocorrelation of surface properties were calculated from the program ADRIANA.Code. The prediction accuracies of the models (based on the training/ test set splitting by SOM method) for the test sets are 88.9 % for SOM1, 92.6 % for SVM1 model. In addition, the extended connectivity fingerprints (ECFP_4) for all the molecules were calculated and the structure-activity relationship of selective ACAT inhibitors was summarized, which may help find important structural features of inhibitors relating to the selectivity of ACAT isozymes.
Quasi-classical trajectory (QCT) calculations of total reaction probabilities and vibrationally state-resolved reaction probabilities at total angular momentum J = 0 as a function of collision energy for the C( 1 D) + H 2 (v = 0, j = 0) reactions have been performed on an ab initio potential-energy surface [J. Chem. Phys. 2001, 115, 10701]. In addition, the integral cross sections as a function of collision energy have been carried out for the same reaction. The product rotational alignments have also been calculated, which are almost invariant with respect to collision energies.
Résumé :On a effectué des calculs théoriques de trajectoire quasi-classique (TQC) sur une surface d'énergie potentielle ab initio [J. Chem. Phys. 2001, 115, 10701] pour évaluer les probabilités totales de réaction et les probabilités de réaction résolues en fonction de l'état vibrationnel, à un moment angulaire J = 0 et en fonction de l'énergie de collision, des réac-tions C( 1 D) + H2 (v = 0, j = 0). De plus, pour la même réaction, on a aussi évalué les sections droites intégrales en fonction de l'énergie de collision. On a aussi calculé les alignements rotationnels qui sont pratiquement invariables avec les énergies de collision.Mots-clés : sections droites, alignements du produit, réactions d'insertion, trajectoire quasi-classique.
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