Strategies for robust, accurate, and generalizable benchmarking of drug discovery platforms.

ABSTRACT:

Motivation

Benchmarking is essential for the improvement and comparison of drug discovery platforms. We revised the protocols used to benchmark our Computational Analysis of Novel Drug Opportunities (CANDO) multiscale therapeutic discovery platform to bring them into strong alignment with best practices.

Results

CANDO ranked 7.4% and 12.1% of known drugs in the top 10 compounds for their respective diseases/indications using drug-indication mappings from the Comparative Toxicogenomics Database (CTD) and Therapeutic Targets Database (TTD), respectively. Performance was weakly positively correlated (Spearman correlation coefficient > 0.3) with the number of drugs associated with an indication and moderately correlated (coefficient > 0.5) with intra-indication chemical similari

SUBMITTER: Van Norden M 

PROVIDER: S-EPMC12607264 | biostudies-literature | 2025 Nov

REPOSITORIES: biostudies-literature