SIMPD: an algorithm for generating simulated time splits for validating machine learning approaches.

ABSTRACT: Time-split cross-validation is broadly recognized as the gold standard for validating predictive models intended for use in medicinal chemistry projects. Unfortunately this type of data is not broadly available outside of large pharmaceutical research organizations. Here we introduce the SIMPD (simulated medicinal chemistry project data) algorithm to split public data sets into training and test sets that mimic the differences observed in real-world medicinal chemistry project data sets. SIMPD uses a multi-objective genetic algorithm with objectives derived from an extensive analysis of the differences between early and late compounds in more than 130 lead-optimization projects run within the Novartis Institutes for BioMedical Research. Applying SIMPD to the real-world data sets produced t

SUBMITTER: Landrum GA 

PROVIDER: S-EPMC10712068 | biostudies-literature | 2023 Dec

REPOSITORIES: biostudies-literature