Validating interpretability of QSAR and QSPR models

A method performed on a computer or computing system, the method comprising steps for aiding interpretability of calculated values in the context of molecular structural features. The method starts with a machine learning model of a pharmacokinetic or physicochemical property of a molecule, derived...

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Bibliographic Details
Main Authors Kim Branson, Cuong Quoc Nguyen
Format Patent
LanguageEnglish
Published 15.02.2023
Subjects
CALCULATING
COMPUTER SYSTEMS BASED ON SPECIFIC COMPUTATIONAL MODELS
COMPUTING
COUNTING
INFORMATION AND COMMUNICATION TECHNOLOGY [ICT] SPECIALLY ADAPTEDFOR SPECIFIC APPLICATION FIELDS
PHYSICS
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Summary:A method performed on a computer or computing system, the method comprising steps for aiding interpretability of calculated values in the context of molecular structural features. The method starts with a machine learning model of a pharmacokinetic or physicochemical property of a molecule, derived from a training set of molecules, and provides a user with an interpretability model of the machine learning model for a set of molecules of interest.
Bibliography:Application Number: GB20220014975