SYSTEMS AND METHODS FOR SCREENING COMPOUNDS IN SILICO

    公开(公告)号:US20210104331A1

    公开(公告)日:2021-04-08

    申请号:US17038473

    申请日:2020-09-30

    申请人: Atomwise Inc.

    摘要: Systems and methods for reducing a number of test objects in a test object dataset are provided. A target model with a first computational complexity is applied to a subset of test objects from the test object dataset and a target object, thereby obtaining a subset of target results. A predictive model with a second computational complexity is trained using the subset of test objects and the subset of target results. The predictive model is applied to the plurality of test objects, thereby obtaining a plurality of predictive results. A portion of the test objects are eliminated from the plurality of test objects based at least in part on the plurality of predictive results. The method determines whether one or more predefined reduction criteria are satisfied. When the predefined reduction criteria are not satisfied, an additional subset of test objects and target results are obtained, and the method is repeated.