Comparative molecular field analysis of CCK-A antagonists using field-fit as an alignment technique. A convenient guide to design new CCK-A ligands
- 1 December 1992
- journal article
- research article
- Published by Springer Nature in Journal of Computer-Aided Molecular Design
- Vol. 6 (6) , 553-568
- https://doi.org/10.1007/bf00126214
Abstract
Comparative molecular field analysis (CoMFA) has been used as a three-dimensional quantitative structure-activity relationship (QSAR) method to correlate the affinities of several antagonists towards CCK-A receptors with their steric and electrostatic fields. In this publication, we describe, for the first time, a field-fit operation as an alignment technique. These results could serve as a guide for the design of new non-peptide antagonists.Keywords
This publication has 28 references indexed in Scilit:
- Comparative molecular field analysis (CoMFA). 2. Toward its use with 3D-structural databasesTetrahedron Computer Methodology, 1990
- Validation of the general purpose tripos 5.2 force fieldJournal of Computational Chemistry, 1989
- Benzodiazepine gastrin and brain cholecystokinin receptor ligands; L-365,260Journal of Medicinal Chemistry, 1989
- Methods for drug discovery: development of potent, selective, orally effective cholecystokinin antagonistsJournal of Medicinal Chemistry, 1988
- Crossvalidation, Bootstrapping, and Partial Least Squares Compared with Multiple Regression in Conventional QSAR StudiesQuantitative Structure-Activity Relationships, 1988
- Strategic approaches to drug design. I. An integrated software framework for molecular modellingJournal of Computer-Aided Molecular Design, 1987
- Calculation of the Relative Change in Binding Free Energy of a Protein-Inhibitor ComplexScience, 1987
- A potent nonpeptide cholecystokinin antagonist selective for peripheral tissues isolated from Aspergillus alliaceusScience, 1985
- The structure of the hydrochloride salt of Trp-Met-Asp-Phe-NH2.CH3OH.0.5C2H5OC2H5, the C-terminal tetrapeptide amide of gastrinActa Crystallographica Section B: Structural Science, Crystal Engineering and Materials, 1982
- The ascent of cholecystokinin (CCK) — From gut to brainLife Sciences, 1982