Quantitative structure-activity relationship ligands

Gao H, Williams C, Labute P, Bajorath J. Binary quantitative structure-activity relationship (QSAR) analysis of estrogen receptor ligands. / Chem Inf Comput Sci 1999 39 164-8. 

Certain computational methodologies such as some approaches to quantitative structure-activity relationship (QSAR) studies use 3D ligand structures [37, 38]. These methods generally assume that a bioactive conformation has been estab-Hshed for a set of molecules and that these conformers can be ahgned in a maimer that reflects the relative orientation they would adopt in a binding site. It is thus... 

Fanelli, F., Menziani, M.C., Carotti, A. and De Benedetti, P.G. (1994) Theoretical quantitative structure-activity relationship analysis on three dimensional models of ligand-ml muscarinic receptor complexes. Bioorganic S. Medicinal Chemistry, 2, 195-211. 

The information contained in karma s knowledge bases is based upon quantitative structure-activity relationships (QSAR), kinetic data, and structural chemistry. The combination of QSAR and kinetic data allows for the study of enzyme-ligand interactions. The Hansch approach to QSAR, based on a set of congeners, states ... 

Although little structural information is available for the CYP enzymes, the amount of experimental data on the substrates and inhibitors is growing rapidly. As a result, ligand-based analyses, quantitative structure-activity relationship... 

Waller CL. Juma BW, Gray JE Jr, Kelce WE (1996) Three-dimensional quantitative structure activity relationships for androgen receptor ligands. Toxicol Appl Pharmacol, 137 219-227. 

A strategy for the incorporation of water molecules present in a ligand binding site into a three-dimensional quantitative structure-activity relationship analysis. 

Sippl, W. Receptor-based 3D Quantitative Structure-Activity Relationships of Estrogen Receptor Ligands./. Comput.-Aided. Mol. Des., 2000, 14, 559-572. 

Costantino, G., Macchiarulo, A., Camaio-ni, E., Pellicciari, R. Modeling of Poly(-ADP-ribose)polymerase (PARP) Inhibitors. Docking of Ligands and Quantitative Structure-Activity Relationship Analysis. J. Med. Chem. 2001, 44, 3786-3794. 

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