The Experts below are selected from a list of 3 Experts worldwide ranked by ideXlab platform
Donald B Boyd - One of the best experts on this subject based on the ideXlab platform.
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arylpiperazines with Serotonin 3 Antagonist activity a comparative molecular field analysis
Journal of Medicinal Chemistry, 1998Co-Authors: Antonio Morreale, Enrique Galvezruano, Isabel Iriepacanalda, Donald B BoydAbstract:Comparative molecular field analysis (CoMFA) is applied to Antagonists of the 5-HT3 receptor. Analysis is done separately on three published sets of arylpiperazines and on a combination of the three sets. d-Tubocurarine, a conformationally restricted 5-HT3 ligand, is used as a template to assist in selecting the conformation of the Antagonists for CoMFA alignment. Two forms of the arylpiperazines (neutral and protonated) and three different kinds of calculated charges (Gasteiger−Huckel, AM1, and AM1 with solvation effect included) are compared. Protonated structures give better statistical results than the neutral species. The way in which charges are calculated does not greatly affect the results. In terms of molecular fields, the behavior in each separate set of compounds cannot be extrapolated to the combined set of 47 compounds. The average value of r2cv from PLS cross-validation on the combined set is 0.70 and varies between 0.56 and 0.80 depending on the orientation of the molecules in the coordinat...
Antonio Morreale - One of the best experts on this subject based on the ideXlab platform.
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arylpiperazines with Serotonin 3 Antagonist activity a comparative molecular field analysis
Journal of Medicinal Chemistry, 1998Co-Authors: Antonio Morreale, Enrique Galvezruano, Isabel Iriepacanalda, Donald B BoydAbstract:Comparative molecular field analysis (CoMFA) is applied to Antagonists of the 5-HT3 receptor. Analysis is done separately on three published sets of arylpiperazines and on a combination of the three sets. d-Tubocurarine, a conformationally restricted 5-HT3 ligand, is used as a template to assist in selecting the conformation of the Antagonists for CoMFA alignment. Two forms of the arylpiperazines (neutral and protonated) and three different kinds of calculated charges (Gasteiger−Huckel, AM1, and AM1 with solvation effect included) are compared. Protonated structures give better statistical results than the neutral species. The way in which charges are calculated does not greatly affect the results. In terms of molecular fields, the behavior in each separate set of compounds cannot be extrapolated to the combined set of 47 compounds. The average value of r2cv from PLS cross-validation on the combined set is 0.70 and varies between 0.56 and 0.80 depending on the orientation of the molecules in the coordinat...
Enrique Galvezruano - One of the best experts on this subject based on the ideXlab platform.
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arylpiperazines with Serotonin 3 Antagonist activity a comparative molecular field analysis
Journal of Medicinal Chemistry, 1998Co-Authors: Antonio Morreale, Enrique Galvezruano, Isabel Iriepacanalda, Donald B BoydAbstract:Comparative molecular field analysis (CoMFA) is applied to Antagonists of the 5-HT3 receptor. Analysis is done separately on three published sets of arylpiperazines and on a combination of the three sets. d-Tubocurarine, a conformationally restricted 5-HT3 ligand, is used as a template to assist in selecting the conformation of the Antagonists for CoMFA alignment. Two forms of the arylpiperazines (neutral and protonated) and three different kinds of calculated charges (Gasteiger−Huckel, AM1, and AM1 with solvation effect included) are compared. Protonated structures give better statistical results than the neutral species. The way in which charges are calculated does not greatly affect the results. In terms of molecular fields, the behavior in each separate set of compounds cannot be extrapolated to the combined set of 47 compounds. The average value of r2cv from PLS cross-validation on the combined set is 0.70 and varies between 0.56 and 0.80 depending on the orientation of the molecules in the coordinat...
Isabel Iriepacanalda - One of the best experts on this subject based on the ideXlab platform.
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arylpiperazines with Serotonin 3 Antagonist activity a comparative molecular field analysis
Journal of Medicinal Chemistry, 1998Co-Authors: Antonio Morreale, Enrique Galvezruano, Isabel Iriepacanalda, Donald B BoydAbstract:Comparative molecular field analysis (CoMFA) is applied to Antagonists of the 5-HT3 receptor. Analysis is done separately on three published sets of arylpiperazines and on a combination of the three sets. d-Tubocurarine, a conformationally restricted 5-HT3 ligand, is used as a template to assist in selecting the conformation of the Antagonists for CoMFA alignment. Two forms of the arylpiperazines (neutral and protonated) and three different kinds of calculated charges (Gasteiger−Huckel, AM1, and AM1 with solvation effect included) are compared. Protonated structures give better statistical results than the neutral species. The way in which charges are calculated does not greatly affect the results. In terms of molecular fields, the behavior in each separate set of compounds cannot be extrapolated to the combined set of 47 compounds. The average value of r2cv from PLS cross-validation on the combined set is 0.70 and varies between 0.56 and 0.80 depending on the orientation of the molecules in the coordinat...
