title: Open Discovery Challenge
emoji: 🧬
colorFrom: green
colorTo: blue
sdk: docker
app_port: 7860
pinned: true
hf_oauth: true
short_description: Malaria drug leaderboard for AI-designed molecules
tags:
- drug-discovery
- leaderboard
- malaria
- antimalarial
- chemistry
- cheminformatics
- admet
- molecular-docking
- ai-for-science
- benchmark
- smiles
- open-science
Open Discovery Challenge #1 — Malaria
An open leaderboard for AI-discovered malaria drug candidates. Design a molecule with any AI model, submit it as SMILES, and it is scored automatically on potency, selectivity, ADMET and novelty — then ranked in the same table as approved antimalarial drugs.
Season #1 closes 30 September 2026. The top entry receives USD 1,000.
What is this leaderboard?
A public drug discovery leaderboard that answers one question: is the molecule your AI just designed actually any good?
Large language models can propose thousands of drug candidates a day. Almost nobody can tell which of them are worth anything, because the tools that judge a candidate — docking, whole-cell activity prediction, ADMET, selectivity modelling — are not generally available. This leaderboard makes that judgement free and public.
Every submission is scored by the same rubric, and approved drugs and inert compounds are scored alongside the entries so you can see the scale for yourself.
| Target | PfDHODH — Plasmodium falciparum dihydroorotate dehydrogenase |
| Counter-target | Human DHODH — must NOT be inhibited |
| Submission format | SMILES or InChI |
| Score | 0–100, computed automatically |
| Turnaround | Minutes per entry (GPU queue) |
| Season #1 deadline | 30 September 2026 |
| Prize | USD 1,000 to the top-ranked entry |
| Who can enter | Anyone with a Hugging Face account |
| Cost | Free |
How the leaderboard works
1. Design a candidate with any AI model. OpenAI, Claude, Gemini, Qwen, KIMI, DeepSeek, open-weight models, or by hand. The challenge does not restrict the tool — it records which model you used, so the leaderboard also shows which AI models produce the best drug candidates.
2. Submit the structure. SMILES or InChI. Molecular formulas are not accepted — too many isomers to evaluate. Every entry is structure-checked on arrival for reactivity, PAINS motifs and duplicates.
3. It is scored and ranked automatically. VIDRAFT's PharmaOS and CellOS compute binding, whole-cell antimalarial activity, selectivity over the human enzyme, ADMET, novelty and synthetic accessibility. Results appear on the leaderboard within minutes.
Scoring rubric
| Axis | Points | What it measures |
|---|---|---|
| Whole-cell activity | 30 | Does the parasite actually die |
| Target binding | 20 | Does it bind PfDHODH, efficiently for its size |
| Selectivity | 20 | Binds the parasite enzyme, not the human one |
| ADMET | 15 | Absorption, distribution, metabolism, toxicity |
| Novelty | 10 | Structurally distinct from known antimalarials |
| Synthesis | 5 | Can it actually be made |
Three policies worth knowing before you submit:
- Novelty is multiplied by potency. A novel but inactive molecule scores zero on this axis. So does a potent analogue of a known drug.
- ADMET, novelty and synthesis scale with how much of a candidate the molecule is. A perfectly safe compound that does nothing has achieved nothing.
- Uncertain predictions score lower. Entries are graded on a lower bound, so a molecule the models cannot judge confidently is marked down.
The full rubric, five ready-to-use AI prompts, and the list of rejection criteria are in the Entrant guide tab.
Why you can trust the scores
Approved drugs are on the leaderboard. Not as decoration — as a calibration ladder you can read directly.
| Reference compound | Score | What it is |
|---|---|---|
| DSM265 | 50.9 | Clinical-stage antimalarial, PfDHODH inhibitor |
| Brequinar | 4.0 | Inhibits the human enzyme — wrong target |
| Teriflunomide | 2.8 | Approved drug, human DHODH — wrong target |
| Ibuprofen | 1.9 | Inert control |
| Caffeine | 1.8 | Inert control |
If the clinical candidate sits at the top and caffeine sits at the bottom, the scorer discriminates. That is a claim you can check rather than one you have to accept.
Hover any row to see every axis score and the numbers behind it — predicted potency against each enzyme, the selectivity ratio, similarity to the nearest known compound, synthetic difficulty. A score you cannot interrogate is a score you cannot trust.
The predictive models behind the scoring hold first place across 16 tracks of Polaris Hub, the public benchmark for drug property prediction, spanning absorption, distribution, metabolism, toxicity, potency and kinase selectivity.
Your molecule stays yours
Ownership remains entirely with the entrant. VIDRAFT scores your submission and displays it. We take no patent or ownership interest, pass nothing to third parties, and put nothing into our own pipeline.
You choose whether the structure is published. Two things stated plainly:
- Private hides the structure from other entrants and the public — not from us. Scoring requires the structure, so it is stored and used for nothing else.
- Publishing a structure can cost you patentability. Disclosure can bar a later patent on that compound. If you have commercial intent, keep it private and file first.
Frequently asked questions
Do I need to be a chemist? No. The Entrant guide provides five prompts you can paste into any AI model. Most entrants will get further by iterating on their score than by knowing organic chemistry.
Which AI model should I use? Any. The leaderboard tracks per-model standings — best score, average and submission volume — so you can see which models are actually producing good candidates rather than just being popular.
How long does scoring take? Minutes. Entries are queued and processed on GPU. Submissions are interleaved by entrant, so a high-volume entrant cannot monopolise the queue.
Is there a submission limit? 30 entries per account per day, per season, resetting at midnight KST. A handful of accounts were submitting over a hundred a day, and the GPU queue grew to the point where everyone else waited. Duplicate structures are rejected, and the queue also takes turns between entrants.
What gets rejected? Unparseable structures, molecular formulas, covalent warheads (Season 1 is a non-covalent track), molecular weight over 550, PAINS motifs, and duplicates of an existing entry.
What gets relegated instead of rejected? Predicted mutagenicity or extreme insolubility. Those entries are scored in full and displayed, but rank below every clean entry — a molecule that binds beautifully and is mutagenic is not a lead.
Does the score mean my compound works? No. Scores are a computational assessment of candidates. They are not measurements, not claims about real efficacy or safety, and not a ranking against approved drugs. Experimental validation is a separate process.
Will there be other diseases? Yes. Each season targets a different disease. Malaria is #1.
Why malaria first
Malaria killed roughly 597,000 people in 2023, and about three quarters of them were children under five (WHO World Malaria Report 2024). Not for want of chemistry — for want of a market, because the patients are poor.
That is precisely the gap where people working from conviction rather than return can still change the outcome.
Prize
The top-ranked entry at the close of each season receives a prize. Season #1 carries USD 1,000, denominated in USD with the payment method agreed with the recipient. Winners are announced in the Space community tab. Ties go to whoever submitted first. Should sponsors come on board, the amount increases.
The prize does not pay for your time or tokens, and is not meant to. It is a way of saying that what you did had worth.
Built with
PharmaOS — molecule and target: docking against the parasite and human enzymes, binding efficiency relative to molecular size, structural distance from known antimalarial chemical space, synthetic accessibility.
CellOS — cell and organism: whole-cell antimalarial activity, ADMET, avoidance of the human enzyme, and uncertainty-aware scoring.
Open Discovery Challenge #1 — Malaria · Season closes 30 September 2026 Scores are computational predictions and not claims of efficacy or safety.