What it is
Insilico's Pharma.AI stack spans target discovery (PandaOmics) and generative chemistry (Chemistry42), using GANs and reinforcement learning to invent novel, synthesizable molecules. Its lead candidate for idiopathic pulmonary fibrosis (rentosertib / INS018_055) — target and molecule both AI-derived — reached Phase II trials, a landmark for the field.
Evidence trail
BioAtlas keeps the path from source to decision visible. A connection records provenance; it does not imply that evidence is sufficient for every context.
Model passport
How Chemistry42 / Pharma.AI represents biology
Category is navigation. These fields describe the model-specific computational transformation and deliberately override broad category defaults.
Biological scale
Modalities & tasks
Registry, claims and frontier intelligence
Version history not yet curated
1 version record · release year not yet normalized. Model-family identity remains separate from capability and access changes.
Explore version lineage →0 normalized claims
No task, dataset, split and metric claim has been normalized for this record yet.
Open claim intelligence →0 connected frontiers
No frontier-research record currently connects to this model.
Inspect research horizon →Inputs and outputs
Inputs
Molecular structures or discovery objectivesOutputs
MoleculesScores or posesScientific and technical profile
Scientific principles
Technology
Scientific lineage
These are transparent concept matches—not claims that one scientist alone caused this model. Each connection is based on the model’s recorded domain, scientific principles, technical terms or an explicit lineage link.
Denoising diffusion generative models
Jascha Sohl-Dickstein, Jonathan Ho and collaboratorsModern protein-backbone, molecular-pose and biomolecular-complex generators use diffusion to sample valid three-dimensional structures and designs.
Selective toxicity and the ‘magic bullet’
Paul EhrlichTarget selectivity, therapeutic index and mechanism-based screening remain central goals of drug discovery.
Atomic structures of biologically important molecules by X-ray crystallography
Dorothy Crowfoot HodgkinStructure-based drug design depends on the experimental structural tradition she helped establish.
Rational antimetabolite drug design
Gertrude B. Elion & George H. HitchingsMechanism-based design, pathway selectivity and iterative medicinal chemistry are direct descendants of this strategy.
Quantitative structure–activity relationships
Corwin HanschClassical QSAR established the central premise that molecular features can predict potency and guide optimization—the conceptual ancestor of modern molecular machine learning.
Evaluation evidence
BioAtlas has not yet extracted a structured benchmark claim for this record.
Known limitations
- Independent reproducibility is limited by proprietary access.
- A structured benchmark claim has not yet been extracted for this record.
- Outputs require task-specific scientific and experimental validation.
Milestones
INS018_055 was the first drug with AI-discovered target AND molecule in Phase II.
Founded 2014, among the earliest AI-drug companies.