# AI-driven drug & target discovery

Source: https://onco.cc/technologies/ai-drug-design/  
OnCo record `ai-drug-design` (Technology). Data CC BY-NC 4.0, attribute "Data from OnCo (onco.cc)"; commercial use needs a licence.

## TL;DR

Using machine learning to pick targets, design molecules and antibodies, and predict which ADC will work.

## Summary

AlphaFold-enabled structure prediction, generative small-molecule design (Insilico, Recursion/Exscientia, Isomorphic), de novo antibody design (Absci, Generate, Nabla), and multi-omic target identification (DualityBio's DB-1329 CDCP1 ADC was AI-nominated). First AI-designed oncology molecules are in phase 2; none approved yet.

## Fields

- Kind: Technology
- Status: phase-2
- Last checked: 2026-09-04
- Tags: frontier
- Principle: Deep learning over sequence, structure, and omics; active learning with wet-lab loops.
- Strengths: Speed of design cycles; Novel target hypotheses
- Limitations: Clinical validation lag; Biology, not chemistry, is the usual failure point

## Sources

- Wikipedia: https://en.wikipedia.org/wiki/Drug_design
- Wikipedia: https://en.wikipedia.org/wiki/Drug_design

## Connected records

- fronts: [AI & Computation](https://onco.cc/fronts/ai-computation/), [Drug Discovery Platforms](https://onco.cc/fronts/drug-discovery/)
- companies: [Algen Biotechnologies](https://onco.cc/companies/algen-biotechnologies/), [Aqemia](https://onco.cc/companies/aqemia/), [Arpeggio Bio](https://onco.cc/companies/arpeggio-bio/), [BigHat Biosciences](https://onco.cc/companies/bighat-biosciences/), [Blank Bio](https://onco.cc/companies/blank-bio/), [Certis Oncology Solutions](https://onco.cc/companies/certis-oncology-solutions/), [Compugen](https://onco.cc/companies/compugen/), [Cradle](https://onco.cc/companies/cradle-bio/), [CytoReason](https://onco.cc/companies/cytoreason/), [Evaxion](https://onco.cc/companies/evaxion/), [Exscientia](https://onco.cc/companies/exscientia/), [Generate:Biomedicines](https://onco.cc/companies/generate-biomedicines/), [Genesis Molecular AI (formerly Genesis Therapeutics)](https://onco.cc/companies/genesis-molecular-ai/), [Google (Health, DeepMind, Verily)](https://onco.cc/companies/google-health/), [Harmonic Discovery](https://onco.cc/companies/harmonic-discovery/), [Iambic Therapeutics](https://onco.cc/companies/iambic-therapeutics/), [Iktos](https://onco.cc/companies/iktos/), [Immunai](https://onco.cc/companies/immunai/), [Insilico Medicine](https://onco.cc/companies/insilico-medicine/), [Isomorphic Labs](https://onco.cc/companies/isomorphic-labs/), [Latent Labs](https://onco.cc/companies/latent-labs/), [Lila Sciences](https://onco.cc/companies/lila-sciences/), [Nested Therapeutics](https://onco.cc/companies/nested-therapeutics/), [Nimbus Therapeutics](https://onco.cc/companies/nimbus-therapeutics/), [Noetik](https://onco.cc/companies/noetik/), [Pathos AI](https://onco.cc/companies/pathos-ai/), [Profluent](https://onco.cc/companies/profluent-bio/), [Recursion Pharmaceuticals](https://onco.cc/companies/recursion/), [Relay Therapeutics](https://onco.cc/companies/relay-therapeutics/), [ResistanceBio (Viosera Therapeutics)](https://onco.cc/companies/resistancebio/), [Reverie Labs](https://onco.cc/companies/reverie-labs/), [Serinus Biosciences](https://onco.cc/companies/serinus-biosciences/), [Syngene International](https://onco.cc/companies/syngene/), [Treeline Biosciences](https://onco.cc/companies/treeline-biosciences/), [Turbine](https://onco.cc/companies/turbine/), [Valo Health](https://onco.cc/companies/valo-health/)
- roadmaps: [ADC roadmap: from Mylotarg to bispecific and dual-payload ADCs](https://onco.cc/roadmaps/adc-generations/), [AI in oncology roadmap: pattern readers → foundation models → agents in the workflow](https://onco.cc/roadmaps/ai-oncology-roadmap/), [Drug discovery roadmap: screening in mice → maps of dependency → designing in silico](https://onco.cc/roadmaps/drug-discovery-roadmap/)
- collections: [Open Targets Platform](https://onco.cc/collections/open-targets/)
- technologies: [ADC payload neutralisers](https://onco.cc/technologies/adc-payload-neutralizer/), [AI compute and model platforms for oncology](https://onco.cc/technologies/ai-compute-platforms/), [AlphaFold 3](https://onco.cc/technologies/alphafold3/), [Boltz-1 / Boltz-2 (MIT, open)](https://onco.cc/technologies/boltz/), [Chai-1 / Chai-2](https://onco.cc/technologies/chai-1/), [Chemistry42 and Pharma.AI (Insilico)](https://onco.cc/technologies/chemistry42/), [De novo designed protein binders](https://onco.cc/technologies/de-novo-protein-design/), [ESM3 (EvolutionaryScale)](https://onco.cc/technologies/esm3/), [High-throughput screening and DNA-encoded libraries](https://onco.cc/technologies/high-throughput-screening-libraries/), [Molecular glue discovery platforms](https://onco.cc/technologies/molecular-glue-platforms/), [Phenom-2 and Recursion OS](https://onco.cc/technologies/phenom-2/), [RFdiffusion / RFdiffusion2 and ProteinMPNN (Baker Lab)](https://onco.cc/technologies/rfdiffusion/), [Structural biology infrastructure (cryo-EM, synchrotrons, AlphaFold)](https://onco.cc/technologies/structural-biology-infrastructure/), [Systematic drug repurposing](https://onco.cc/technologies/drug-repurposing/)
- people: [Giulio Draetta](https://onco.cc/people/giulio-draetta/), [Paul Workman](https://onco.cc/people/paul-workman/), [Regina Barzilay](https://onco.cc/people/regina-barzilay/)
- bottlenecks: [AI that is built but not validated or deployed](https://onco.cc/bottlenecks/b-ai-validation/), [No incentive to repurpose cheap drugs](https://onco.cc/bottlenecks/b-generic-repurposing/), [The undruggable drivers](https://onco.cc/bottlenecks/b-undruggable-targets/), [The valley of death between lab and product](https://onco.cc/bottlenecks/b-translational-valley/), [Too many combinations to test](https://onco.cc/bottlenecks/b-combination-space/)
- ideas: [A virtual cancer cell that predicts what a drug will do before you test it](https://onco.cc/ideas/idea-bio1-virtual-cell-perturbation/), [AI-designed proteins that grip the floppy parts of cancer drivers](https://onco.cc/ideas/idea-bio1-ai-binders-disordered-regions/), [An open degrader consortium against every undruggable driver transcription factor](https://onco.cc/ideas/idea-moon-open-degrader-consortium/), [An open engine that ranks every drug pair by predicted synergy before anyone runs a trial](https://onco.cc/ideas/idea-tr2-synergy-ranking-engine/), [An open foundation model of the cancer cell trained on perturbation data](https://onco.cc/ideas/idea-data-open-cell-foundation-model/), [An open map of which cancer proteins any drug can stick to](https://onco.cc/ideas/idea-bio1-covalent-ligandability-atlas/), [An open-science consortium on the undruggable drivers, open until a candidate](https://onco.cc/ideas/idea-fund-precompetitive-undruggable-consortium/), [Automated combination discovery: patient-sample screens feeding Bayesian platform trials](https://onco.cc/ideas/idea-moon-automated-combination-discovery/), [Design protein degraders small enough to get into the brain](https://onco.cc/ideas/idea-bio2-brain-penetrant-glue-degraders/), [Extend p53 reactivation beyond the Y220C mutation](https://onco.cc/ideas/idea-bio1-p53-mutant-reactivator-expansion/), [Forecast the next resistance mutation like the weather](https://onco.cc/ideas/idea-bio1-evolution-forecasting/), [In silico trials to choose the dose before the first patient](https://onco.cc/ideas/idea-bio1-in-silico-trials-dose/), [Mechanistic computer models to pick combination doses before dosing patients](https://onco.cc/ideas/idea-tr2-qsp-combo-dosing/), [Molecular glues that break the MYC-MAX partnership](https://onco.cc/ideas/idea-bio1-myc-max-molecular-glue/), [Score every model system on how well it predicted real trial results](https://onco.cc/ideas/idea-bio1-model-predictivity-benchmark/), [Self-driving laboratories that run the cancer biology hypothesis loop autonomously](https://onco.cc/ideas/idea-moon-self-driving-cancer-labs/)
- key papers: [AlphaFold 2: predicting protein structures to near-experimental accuracy](https://onco.cc/key-papers/paper-alphafold2-jumper-nature-2021/)
- institutions: [Cancer Center at Illinois](https://onco.cc/institutions/cancer-center-at-illinois/), [Centro Nacional de Investigaciones Oncológicas (CNIO)](https://onco.cc/institutions/cnio/), [EMBL's European Bioinformatics Institute](https://onco.cc/institutions/embl-ebi/), [Frederick National Laboratory for Cancer Research](https://onco.cc/institutions/frederick-national-lab/), [Newcastle Cancer Centre / Northern Centre for Cancer Care](https://onco.cc/institutions/newcastle-cancer-centre/)

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