METHOD AND SYSTEM TO BUILD OPTIMAL MODELS OF 3-DIMENSIONAL MOLECULAR STRUCTURES

The present invention relates to a method to build 3-dimensional models of molecular structures corresponding to the lowest value of the potential energy function from knowledge of their chemical structures. The system uses Mutually Orthogonal Latin Squares to search through conformational space to...

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Bibliographic Details
Main Authors VENGADESAN, K, GAUTHAM, N
Format Patent
LanguageEnglish
French
Published 02.10.2003
Edition7
Subjects
CALCULATING
CHEMISTRY
COMPUTING
COUNTING
ELECTRIC DIGITAL DATA PROCESSING
INFORMATION AND COMMUNICATION TECHNOLOGY [ICT] SPECIALLY ADAPTEDFOR SPECIFIC APPLICATION FIELDS
METALLURGY
ORGANIC CHEMISTRY
PEPTIDES
PHYSICS
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Summary:The present invention relates to a method to build 3-dimensional models of molecular structures corresponding to the lowest value of the potential energy function from knowledge of their chemical structures. The system uses Mutually Orthogonal Latin Squares to search through conformational space to obtain the best conformation. The system may also be used to obtain the optimum of any function, and not only those related to biomolecular structure. La présente invention se rapporte à un procédé de construction de modèles tridimensionnels de structures moléculaires correspondant à la valeur la plus basse de la fonction énergie potentielle à partir de la connaissance de leurs structures chimiques. Le système utilise les carrés latins mutuellement orthogonaux afin d'effectuer une recherche dans l'espace conformationnel de manière à obtenir la meilleure conformation. On peut également utiliser le système pour tirer le meilleur profit de chaque fonction et non seulement de celles en rapport avec la structure biomoléculaire.
Bibliography:Application Number: WO2002IN00064