In the initial stages of early drug discovery, the focus is often on compound ideation: Investigating the Chemical Space around a compound of interest via structure-guided screening for decorations and modifications.
This includes the assessment of possible modifications to improve the physicochemical properties of the drug candidate and/or the addition of decorations forming high-quality interactions with the target to improve the potency of the compound.
In this application spotlight, we used the tools MedChemesis
, both part of our drug design dashboard SeeSAR
, on several drug discovery scenarios. We highlight their potential as valuable resources for ideation of improved drug candidates in the context of predicted potency, ligand-lipophilicity efficiency (LLE), and important ADME properties such as logP and logS.