Prediction of Drug Binding Affinities by Comparative Binding Energy Analysis

A new computational method for deducing quantitative structure-activity relationships (QSARs) using structural data from ligand-macromolecule complexes is presented. First, the ligand-macromolecule interaction energy is computed for a set of ligands using molecular mechanics calculations. Then, by s...

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Veröffentlicht in:	Journal of medicinal chemistry 1995-07, Vol.38 (14), p.2681-2691
Hauptverfasser:	Ortiz, Angel R, Pisabarro, M. Teresa, Gago, Federico, Wade, Rebecca C
Format:	Artikel
Sprache:	eng
Schlagworte:	Binding Sites Binding, Competitive Biological and medical sciences Electricity General pharmacology Humans Medical sciences Models, Molecular Pharmaceutical Preparations - chemistry Pharmaceutical Preparations - metabolism Pharmacology. Drug treatments Phospholipases A - antagonists & inhibitors Phospholipases A - chemistry Phospholipases A2 Physicochemical properties. Structure-activity relationships Structure-Activity Relationship Synovial Fluid - enzymology Thermodynamics
Online-Zugang:	Volltext
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