METHOD AND SYSTEM FOR PLANNING, PERFORMING, AND ASSESSING HIGH-THROUGHPUT SCREENING OF MULTICOMPONENT CHEMICAL COMPOSITIONS AND SOLID FORMS OF COMPOUNDS
The present application is directed to the use of computerized date processing to plan, perform, and assess the results of high-throughput screening of multicomponent chemical compositions and solid forms of compounds. Systems utilized include databases of molecular descriptors and related compounds...
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Main Authors | , |
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Format | Patent |
Language | English French |
Published |
09.01.2003
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Edition | 7 |
Subjects | |
Online Access | Get full text |
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Abstract | The present application is directed to the use of computerized date processing to plan, perform, and assess the results of high-throughput screening of multicomponent chemical compositions and solid forms of compounds. Systems utilized include databases of molecular descriptors and related compounds and their properties as determined empirically and through simulation, along with multidimensional visualization tools. Methods include methods for determining chemical compositions by performing steps including selecting a plurality of combinations of values of experimental parameters that can be varied by an automated experiment apparatus, determining a set of experimental results, and determining a second plurality of combinations of values based on the set of experimental results. Additional methods include selecting values of parameters that produce a composition, the values being relatively far from areas of rapid change or boundaries between solid forms.
L'invention concerne la mise en application d'un traitement informatique de données afin de planifier, exécuter et évaluer les résultats d'un criblage à haut rendement de compositions chimiques contenant des constituants multiples, ainsi que de formes solides de composés. Les systèmes utilisés comprennent des bases de données de descripteurs moléculaires et de composés apparentés et de leurs propriétés déterminées empiriquement ou par simulation, et des outils de visualisation multidimensionnelle. Des procédés servant à déterminer des compositions chimiques consistent à sélectionner une pluralité de combinaisons de valeurs de paramètres expérimentaux pouvant être modifiées par un appareil d'expérience automatisé, à déterminer un ensemble de résultats expérimentaux et à déterminer une deuxième pluralité de combinaisons de valeur en fonction de l'ensemble de résultats expérimentaux. Des procédés supplémentaires consistent à sélectionner des valeurs de paramètres produisant une composition, ces valeurs étant relativement lointaines par rapport à des zones de modification rapide ou des limites entre des formes solides. |
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AbstractList | The present application is directed to the use of computerized date processing to plan, perform, and assess the results of high-throughput screening of multicomponent chemical compositions and solid forms of compounds. Systems utilized include databases of molecular descriptors and related compounds and their properties as determined empirically and through simulation, along with multidimensional visualization tools. Methods include methods for determining chemical compositions by performing steps including selecting a plurality of combinations of values of experimental parameters that can be varied by an automated experiment apparatus, determining a set of experimental results, and determining a second plurality of combinations of values based on the set of experimental results. Additional methods include selecting values of parameters that produce a composition, the values being relatively far from areas of rapid change or boundaries between solid forms.
L'invention concerne la mise en application d'un traitement informatique de données afin de planifier, exécuter et évaluer les résultats d'un criblage à haut rendement de compositions chimiques contenant des constituants multiples, ainsi que de formes solides de composés. Les systèmes utilisés comprennent des bases de données de descripteurs moléculaires et de composés apparentés et de leurs propriétés déterminées empiriquement ou par simulation, et des outils de visualisation multidimensionnelle. Des procédés servant à déterminer des compositions chimiques consistent à sélectionner une pluralité de combinaisons de valeurs de paramètres expérimentaux pouvant être modifiées par un appareil d'expérience automatisé, à déterminer un ensemble de résultats expérimentaux et à déterminer une deuxième pluralité de combinaisons de valeur en fonction de l'ensemble de résultats expérimentaux. Des procédés supplémentaires consistent à sélectionner des valeurs de paramètres produisant une composition, ces valeurs étant relativement lointaines par rapport à des zones de modification rapide ou des limites entre des formes solides. |
Author | CHIN, DONOVAN LEVINSON, DOUGLAS, A |
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DocumentTitleAlternate | PROCEDE ET SYSTEME SERVANT A PLANIFIER, EXECUTER ET EVALUER UN CRIBLAGE A HAUT RENDEMENT DE COMPOSITIONS CHIMIQUES A CONSTITUANTS MULTIPLES ET DE FORMES SOLIDES DE COMPOSES |
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SubjectTerms | CALCULATING CHEMICAL OR PHYSICAL PROCESSES, e.g. CATALYSIS OR COLLOIDCHEMISTRY CHEMISTRY COMBINATORIAL CHEMISTRY COMPUTING COUNTING ELECTRIC DIGITAL DATA PROCESSING INFORMATION AND COMMUNICATION TECHNOLOGY [ICT] SPECIALLY ADAPTEDFOR SPECIFIC APPLICATION FIELDS INVESTIGATING OR ANALYSING MATERIALS BY DETERMINING THEIRCHEMICAL OR PHYSICAL PROPERTIES LIBRARIES, e.g. CHEMICAL LIBRARIES, IN SILICOLIBRARIES MEASURING METALLURGY PERFORMING OPERATIONS PHYSICAL OR CHEMICAL PROCESSES OR APPARATUS IN GENERAL PHYSICS TESTING THEIR RELEVANT APPARATUS TRANSPORTING |
Title | METHOD AND SYSTEM FOR PLANNING, PERFORMING, AND ASSESSING HIGH-THROUGHPUT SCREENING OF MULTICOMPONENT CHEMICAL COMPOSITIONS AND SOLID FORMS OF COMPOUNDS |
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