Critical point representations of electron density maps for the comparison of benzodiazepine-type ligands.
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.
Leherte
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Facultés Universitaires Notre-Dame de la Paix, Laboratoire de Physico-Chimie Informatique, Namur, Belgium. firstname.surname@fundp.ac.be
Meurice
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Vercauteren
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DP
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
D008024:Ligands; D001569:Benzodiazepines