SYSTEMS AND METHODS FOR ENHANCING COMPUTER ASSISTED HIGH THROUGHPUT SCREENING PROCESSES

Embodiments are directed to identifying active compounds for a targeted medium from a library of compounds. In one scenario, a computer system receives high throughput screening (HTS) data for a subset of compounds that have been HTS-screened. The computer system determines labels for a subset of compounds based on labels identified in the HTS-screened compounds as being part of an active class or part of an inactive class, access chemical features corresponding to the HTS-screened compounds, apply Fuzzy logic membership functions to calculate membership values for active and inactive compounds to determine the degree to which each compound belongs to the active class or to the inactive class, train an artificial neural network (ANN) to identify active compounds in silico based on the Fuzzy logic membership functions, and process another subset of compounds in silico to identify active and inactive compounds using the trained artificial neural network.