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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 language | English |
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Pages (from-to) | 816-832 |
Number of pages | 17 |
Journal | Journal of Chemical Information and Computer Sciences |
Volume | 40 |
Publication status | Published - 1 Jan 2000 |
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Dive into the research topics of 'Critical Point Representations of Electron Density Maps for the Comparison of Benzodiazepine-Type Ligands'. Together they form a unique fingerprint.Projects
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Multiresolution analysis of electron density maps
Leherte, L., Vercauteren, D. & Meurice, N.
1/09/95 → …
Project: Research