G - Physics – 06 – F
Patent
G - Physics
06
F
G06F 19/00 (2006.01) G01N 33/48 (2006.01)
Patent
CA 2492041
A self-organizing method, system, and computer program product for generating molecular conformations that are consistent with a set of distance and/or volume constraints. A stochastic proximity embedding (SPE) algorithm evaluates individual distance and/or volume constraints and adjusts the atomic coordinates to minimize violations of such constraints. The method scales linearly with thenumber of atoms, and produces many more unique conformations at a fraction of the time required by conventional distance geometry algorithms.
L'invention concerne un procédé, un système et un programme d'ordinateur d'auto-organisation permettant de générer des conformations moléculaires qui correspondent à un ensemble de contraintes de distance et/ou de volume. Un algorithme d'incorporation de proximité stochastique (SPE) évalue les contraintes de distance et/ou de volume individuelles et règle les coordonnées atomiques de façon à minimiser les violations de ces contraintes. Ledit procédé réduit linéairement le nombre d'atomes et produit beaucoup plus de conformations uniques au niveau d'une fraction du temps requis par les algorithmes géométriques de distance classiques.
Agrafiotis Dimitris K.
Izrailev Sergei F.
Salemme Francis R.
Xu Huafeng
3-Dimensional Pharmaceuticals Inc.
Johnson & Johnson Pharmaceutical Research & Development L.l.c.
Mbm Intellectual Property Law Llp
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