Boston, USA · Computational Drug Discovery
Partner 07 of 07
Pauling.AI — Computational Drug Discovery, Middle East
AI Chemist · Virtual Screening · Molecular Dynamics · Small-Molecule Discovery
Middle East Regional Point of Contact
Pauling.AI is an autonomous AI chemist for drug discovery. Describe your protein target and its agent runs the computational chemistry pipeline end to end — structure preparation, pocket detection, large-scale screening, molecular dynamics, free-energy ranking and ADMET profiling — returning a ranked list of small molecules ready for wet-lab follow-up, with no GPU cluster, software licences or scripting to set up. Zymera Biosynthetix is Pauling.AI’s authorized local point of contact for the Middle East, beginning with academic institutions.
Small moleculesIn-silico serviceAcademic institutions first
What Pauling.AI Runs
Large-Scale Virtual Screening
Docking against 10M+ commercially available compounds, or your own SDF library, after automated receptor preparation, protonation, energy minimization and structure quality control.
Binding Pocket Detection
Automatic pocket detection with interactive pocket selection, so your biology guides where the screen is run.
Selectivity Counterscreening
Screen against a second pocket or an off-target protein and rank hits by selectivity.
Molecular Dynamics Validation
GROMACS molecular dynamics validation of the top-ranked hits.
Binding Free Energy
MM-PBSA / ΔG ranking from MD trajectories to prioritise the most promising molecules.
Pose QC & ADMET Profiling
PoseBusters checks on every predicted pose, plus drug-like property profiles for each ranked compound.
Membrane System Construction
Membrane systems to simulate ion channels and transporters, for targets where docking alone is not enough.
Hit Optimization
Iterate from an initial hit toward a lead.
UpcomingPROTACsMolecular glues
Where It Applies
EnzymesLarge protein complexesGPCRsTransmembrane proteinsMembrane transportersIon channels
Infectious diseaseMetabolic diseaseCNS disorders
Scope
Small-molecule discovery only — not antibodies, peptides, mRNA or gene therapy. Pauling.AI is a computational (in-silico) service: compounds are ordered and validated in your own laboratory.
Describe the Target. The Agent Does the Rest.
How It Works — Bring Us One Target
1. We sign an NDA.
A mutual NDA first. Your target, your data and your results stay yours.
2. You share your target.
A protein structure or sequence, and the assay context you care about.
3. We scope it.
The screen, compute cost and timeline are defined and confirmed with your team before any work starts.
4. The agent runs.
Protein preparation, pocket detection, docking, molecular dynamics and ADMET, end to end.
5. You get molecules.
A complete report with compounds ready to order for wet-lab follow-up.
Security & IP
Your targets and results are yours, always. Project data is isolated per engagement, shared models are not trained on your proprietary data without your consent, data is encrypted in transit and at rest, and every project has role-based access controls and audit logging.
Methodology — Published by Pauling.AI
Working With Zymera
Zymera Biosynthetix shares Pauling.AI’s approved materials with prospective institutions and companies, introduces prospective customers, coordinates introductory discussions and handles regional billing. Project scope, pricing and technical commitments are defined by Pauling.AI.
“You bring the biology. We deliver the chemistry.”