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