Fig. 2
From: A database of steric and electronic properties of heteroaryl substituents
Workflow to generate the database. The HArD database was created by collecting heteroaryl cores, enumerating possible substituents, and performing high-throughput DFT calculations to provide a set of steric and electronic descriptors. (a) 238 commercially available N-, O-, and S-containing heteroarenes from Reaxys®. (b) SMILES enumeration via RDKit to form approximately 31,500 monosubstituted groups. (c) High-throughput DFT calculations for various descriptors. (d) Descriptors included in the HArD database.
