Comparing structural and transcriptional drug networks reveals signatures of drug activity and toxicity in transcriptional responses.

ABSTRACT: We performed an integrated analysis of drug chemical structures and drug-induced transcriptional responses. We demonstrated that a network representing three-dimensional structural similarities among 5452 compounds can be used to automatically group together drugs with similar scaffolds, physicochemical parameters and mode-of-action. We compared the structural network to a network representing transcriptional similarities among a subset of 1309 drugs for which transcriptional response were available in the Connectivity Map data set. Analysis of structurally similar, but transcriptionally different drugs sharing the same MOA enabled us to detect and remove weak and noisy transcriptional responses, greatly enhancing the reliability of transcription-based approaches to drug discovery and drug

SUBMITTER: Sirci F 

PROVIDER: S-EPMC5572457 | biostudies-literature | 2017

REPOSITORIES: biostudies-literature