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 (US) |
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Pages (from-to) | 816-832 |
Number of pages | 17 |
Journal | Journal of Chemical Information and Computer Sciences |
Volume | 40 |
Issue number | 3 |
DOIs | |
State | Published - 2000 |
ASJC Scopus subject areas
- General Chemistry
- Information Systems
- Computer Science Applications
- Computational Theory and Mathematics