Gene/Protein Disease Symptom Drug Enzyme Compound
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Query: UMLS:C0004135 (ATM)
 13,001 document(s) hit in 31,850,051 MEDLINE articles (0.00 seconds)

A series of non-peptide angiotensin II receptor antagonists was investigated with the aim of developing a 3D QSAR model using comparative molecular field analysis descriptors and approaches. The main goals of the study were dictated by an interest in methodologies and an understanding of the binding requirements to the AT1 receptor. Consistency with the previously derived activity models was always checked to contemporarily test the validity of the various hypotheses. The specific conformations chosen for the study, the procedures invoked to superimpose all structures, the conditions employed to generate steric and electrostatic field values and the various PCA/PLS runs are discussed in detail. The effect of experimental design techniques to select objects (molecules) and variables (descriptors) with respect to the predictive power of the QSAR models derived was especially analysed.
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PMID:A 3D QSAR CoMFA study of non-peptide angiotensin II receptor antagonists. 900 90

A hypothetical receptor surface model has been constructed for a set of 38 AT1 antagonists using activity data of each molecule as a weight in the building of the receptor surface. The best model was derived by optimizing various parameters such as atomic partial charges, surface fit, and the manner of representation of electrostatics on the surface. Descriptors such as van der Waals energy, electrostatic energy, and total nonbonded energy were used individually or in combination to derive a family of quantitative structure-activity relationship equations using G/PLS as the statistical method.
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PMID:A 3D-QSAR of angiotensin II (AT1) receptor antagonists based on receptor surface analysis. 1474 Oct 30