Critical Point Representations of Electron Density Maps for the Comparison of Benzodiazepine-Type Ligands

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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.
Original languageEnglish
Pages (from-to)816-832
Number of pages17
JournalJournal of Chemical Information and Computer Sciences
Volume40
Publication statusPublished - 1 Jan 2000

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