SAR Matrix Method for Large-Scale Analysis of Compound Structure-Activity Relationships and Exploration of Multitarget Activity Spaces.

As the number of compounds and the volume of bioactivity data rapidly grow, advanced computational methods are required to study structure-activity relationships (SARs) on a large scale. Herein, the SAR matrix (SARM) methodology is described that was designed to systematically extract structural relationships between bioactive compounds from large databases, explore structure-activity relationships, and navigate multitarget activity spaces, which is one of the core tasks in chemogenomics. In addition, the SARM approach was designed to visualize structural and structure-activity relationships, which is often of critical importance for making this information available in an intuitive form for practical applications.

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