top of page
HArD
HeteroAryl Descriptors database
HArD is a comprehensive database of 31,500 DFT-computed heteroaryl substituents. Designed to advance structure-activity relationship studies, HArD provides 66 steric and electronic descriptors—including buried volume, Sterimol parameters, and novel Hammett-type constants (σHet)—to predict reactivity in drug discovery and catalysis.
Radical Polarity
Radical Polarity is a computationally determined and
experimentally validated database that enables reactivity and selectivity prediction (by harnessing polarity-matched rate enhancement) and assist with troubleshooting in synthesis. This work is an on-going collaboration with Dr. David Nagib at The Ohio State University
bottom of page