Comprehensively Searching Ultra-Large Spaces for Actives in 2D and 3D.

Identifying analogues of initial hits by 3D shape and pharmacophore similarity is a critical capability in early-stage drug discovery. The goal is to find actives that closely mimic a hit’s interaction profile while offering novel, diverse scaffolds and distinct ADMET properties that can resolve associated liabilities. The Alipheron platform combines physics- and ML-based methods to retrieve highly diverse active scaffolds through 2D and 3D analogue search in commercial and custom trillion-scale chemical spaces. Searching spaces of this size also makes it possible to broadly protect IP in the target domain.