EON
Discover new chemical series (lead-hopping) that 2D similarity searches overlook. EON screens molecular databases for electrostatic similarity to a lead compound, using Tanimoto measures derived from molecular electrostatic potential maps. Because electrostatic potential is not strongly tied to molecular graph topology, structurally diverse compounds with matching electronic profiles rise to the top.
EON handles 3D molecular alignment and scoring internally using shape and charge density similarity, so no pre-aligned input is required. Results can be further refined by rescoring alignments with combined shape and electrostatic potential similarity, giving researchers flexibility at multiple stages of a hit identification workflow.
In particular, the electrostatic comparison program EON has shown promise in identifying leads and tool compounds… -- Boström et al. (J. Med. Chem. 2013)
EON works as a standalone screening tool and as a complement to shape-based search results from programs such as ROCS, making it applicable across a range of lead generation and library design scenarios.
EON has been applied successfully across lead generation and library design. In a published study, Abbott scientists reported that EON's post-processing of ROCS hits helped them lead-hop a MCH-1 series that had demonstrated in vivo potency issues [1]. In a chemical genomics project directed toward antagonists for NAADP, EON was used in complement to ROCS to identify a low nanomolar binder to the NAADP receptor [2].
