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

ABSTRACT: 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.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. Better performance was weakly 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 similarity. There was also a moderate correlation

SUBMITTER: Norden MV 

PROVIDER: S-EPMC11702551 | biostudies-literature | 2025 Aug

REPOSITORIES: biostudies-literature