Flexibases: A way to enhance the use of molecular docking methods
- 1 October 1994
- journal article
- research article
- Published by Springer Nature in Journal of Computer-Aided Molecular Design
- Vol. 8 (5) , 565-582
- https://doi.org/10.1007/bf00123666
Abstract
Specially expanded databases containing three-dimensional structures are created to enhance the utility of docking methods to find new leads, i.e., active compounds of pharmacological interest. The expansion is based on the automatic generation of a set of maximally dissimilar conformations. The ligand receptor system of methotrexate and dihydrofolate reductase is used to demonstrate the feasibility of creating flexibases and their utility in docking studies.Keywords
This publication has 32 references indexed in Scilit:
- Distance Geometry in Molecular ModelingReviews in Computational Chemistry, 1994
- PATTY: A programmable atom type and language for automatic classification of atoms in molecular databasesJournal of Chemical Information and Computer Sciences, 1993
- Automated site-directed drug design using molecular latticesJournal of Molecular Graphics, 1992
- Design and synthesis of novel 6,7-imidazotetrahydroquinoline inhibitors of thymidylate synthase using iterative protein crystal structure analysisJournal of Medicinal Chemistry, 1992
- Influence of environment on the antifolate drug trimethoprim: energy minimization studiesBiochemistry, 1991
- An internal-coordinate Monte Carlo method for searching conformational spaceJournal of the American Chemical Society, 1989
- On the orthogonal transformation used for structural comparisonsActa Crystallographica Section A Foundations of Crystallography, 1989
- Protein Crystallography and Computer Graphics—toward Rational Drug DesignAngewandte Chemie International Edition in English, 1986
- Drug design by the method of receptor fitJournal of Medicinal Chemistry, 1984
- A geometric approach to macromolecule-ligand interactionsJournal of Molecular Biology, 1982