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Critical point representations of electron density maps for the comparison of benzodiazepine-type ligands
L Leherte1, N Meurice, D P Vercauteren
1Facultés Universitaires Notre-Dame de la Paix, Laboratoire de Physico-Chimie Informatique, Namur, Belgium. firstname.surname@fundp.ac.be
Journal of Chemical Information and Computer Sciences
|June 13, 2000
Abstract:
A procedure for the comparison of three-dimensional electron density distributions is proposed for similarity searches between pharmacological ligands at various levels of crystallographic resolution. First, a graph representation of molecular electron density distributions is generated using a critical point analysis approach. Pairwise as well as multiple comparisons between the obtained graphs of critical points are then carried out using a Monte Carlo/simulated annealing technique, and results are compared with genetic algorithm solutions.