Automated Structure-Activity Relationship Mining: Connecting Chemical Structure to Biological Profiles.

ABSTRACT: Understanding the structure-activity relationships (SARs) of small molecules is important for developing probes and novel therapeutic agents in chemical biology and drug discovery. Increasingly, multiplexed small-molecule profiling assays allow simultaneous measurement of many biological response parameters for the same compound (e.g., expression levels for many genes or binding constants against many proteins). Although such methods promise to capture SARs with high granularity, few computational methods are available to support SAR analyses of high-dimensional compound activity profiles. Many of these methods are not generally applicable or reduce the activity space to scalar summary statistics before establishing SARs. In this article, we present a versatile computational method that au

SUBMITTER: Wawer MJ 

PROVIDER: S-EPMC5554950 | biostudies-literature | 2014 Jun

REPOSITORIES: biostudies-literature