Small-Molecule Docking, Virtual Screening & Generative Chemistry

Rapidly identify putative binding pockets without prior co-crystallized ligand guidance.

Refine binding poses and calculate 3D CNN binding affinity scores (CNNscore and CNNaffinity).

Filter docked hits for Lipinski Rule of 5, Veber parameters, PAINS alerts, and predicted synthetic accessibility.

Select top 20–50 commercially available hit compounds for microscale thermophoresis (MST) or SPR validation.

Generate novel chemotypes with desired novelty, metabolic stability, and binding selectivity.

Validate induced-fit pocket adaptation and non-covalent interactions using all-atom foundation models.

Screen hit analogs across Enamine REAL 10-billion space using GPU-accelerated diffusion docking pipelines.

Automate direct PO creation with custom synthesis CROs for 4-week turnaround in vitro profiling.