Method and system for high-throughput screening

Details Method and system for high-throughput screening Method and system for high-throughput screening

G - Physics

01

N

G01N 31/00 (2006.01)

Patent

CA 2441931

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 donn~es afin de planifier, ex~cuter et ~valuer les r~sultats d'un criblage ~ haut rendement de compositions chimiques contenant des constituants multiples, ainsi que de formes solides de compos~s. Les syst­mes utilis~s comprennent des bases de donn~es de descripteurs mol~culaires et de compos~s apparent~s et de leurs propri~t~s d~termin~es empiriquement ou par simulation, et des outils de visualisation multidimensionnelle. Des proc~d~s servant ~ d~terminer des compositions chimiques consistent ~ s~lectionner une pluralit~ de combinaisons de valeurs de param­tres exp~rimentaux pouvant Útre modifi~es par un appareil d'exp~rience automatis~, ~ d~terminer un ensemble de r~sultats exp~rimentaux et ~ d~terminer une deuxi­me pluralit~ de combinaisons de valeur en fonction de l'ensemble de r~sultats exp~rimentaux. Des proc~d~s suppl~mentaires consistent ~ s~lectionner des valeurs de param­tres produisant une composition, ces valeurs ~tant relativement lointaines par rapport ~ des zones de modification rapide ou des limites entre des formes solides.

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