Cores

Core C: Cheminformatics

Core Description

The Cheminformatics core manages the collection, organization and computational enrichment of data on compound libraries.  All phases of library development are served by cheminformatics, from planning through plate formatting and ongoing quality-control analysis. 

This core provides computational capabilities to generate and evaluate virtual compound collections, with calculation of structural descriptors and definition of methods and metrics for analysis of diversity in the chemical space.  Reagent selection is a key focus of these investigations. 

The cheminformatics core seeks to provide the synthetic chemist with the capability to explore synthetic strategies in silico and to choose reagents such that the resulting product sets have a desired property or set of properties, including maximum diversity in the overall chemical space. The core is also responsible for annotating realized libraries with additional information relevant to stock solution and screening plate management, compound stability and biological screening interface.

Personnel