Small Molecule

From target structure to hits — fast and accurate.

Physics-informed AI screening pinpoints high-quality binding hits quickly and reliably across ultra-large compound libraries. From target discovery to partner-backed lead optimization, we cover the full hit-to-lead cycle.

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Discovery Cycle

Three connected stages across the discovery cycle

Target Discovery

REMEDY™

Target Optimization & Hit Discovery

Aphix^{Small Molecule}

Lead Optimization & Validation

Expert + AI + Partners

Target Discovery · REMEDY™

01Discover novel targets with multiomics AI

REMEDY integrates patient-derived multiomics data and genome biomarkers to discover novel targets, elucidate drug mechanisms, and reveal new therapeutic applications.

Patient treatment

Clinical evidence

Experimental validation

Patient-derived multiomics data

Genome biomarker

AI Arontier REMEDY™

Compound

MoA

Compound, Efficacy, MoA database

01Discovery of bioactive compounds

02Elucidation of drug mechanism of action (MoA)

03Discovery of novel therapeutic applications

Target Optimization & Hit Discovery · Aphix^{Small Molecule}

02Structure-based hit discovery at atomic precision

Core Service

Docking of Millions

AI-powered large-scale virtual screening

A structure-based AI screening service that rapidly searches purchasable compound libraries and returns ranked hit candidates for your target.

Target optimization

Target protein

Starting from the target sequence, we optimize the target — refining its 3D structure and pinpointing the binding site.

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High-Throughput Screening

~100M compounds

Structure-based docking & scoring

We dock ~100M purchasable compounds against the predicted binding structure and score affinity with physics-informed AK-score2 — high-throughput screening at scale.

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Output

1 CC(=O)Oc1ccccc1C(=O)O -11.4

2 COc1ccc(CN2CC...)cc1 -10.7

3 O=C(Nc1ccccc1)c1ccncc1 -10.1

4 Cc1ccc(cc1)S(N)(=O)=O -9.8

5 Clc1ccc(Nc2nccc(n2)N)cc1 -9.5

Hit candidates

A ranked list of hit candidates, prioritized by predicted binding affinity and ready to order for synthesis and testing.

Screen your target →

Core Service

Deep MolScan

Structure-based reverse screening

A structure-based reverse-screening service that maps where a compound binds across 18,000+ human proteins — surfacing both its intended target and hidden off-targets that can drive toxicity.