title: Critical point representations of electron density maps for the comparison of benzodiazepine-type ligands.
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.
authors.affiliation: Facultés Universitaires Notre-Dame de la Paix, Laboratoire de Physico-Chimie Informatique, Namur, Belgium. firstname.surname@fundp.ac.be
authors.forename: L
authors.initials: L
authors.lastname: Leherte
authors.forename: N
authors.initials: N
authors.lastname: Meurice
authors.forename: D P
authors.initials: DP
authors.lastname: Vercauteren
mesh_terms: D001569:Benzodiazepines / Q000737:chemistry* / Q000378:metabolism; D018360:Crystallography, X-Ray; D004583:Electrons; D006801:Humans; D007231:Infant, Newborn; D008024:Ligands; D008958:Models, Molecular; D015394:Molecular Structure
chemical_list: D008024:Ligands; D001569:Benzodiazepines