Computational chemistry & biology services

Comprehensive data analysis resulting in an informed target product profile and druggability assessment. Testable hypotheses before you commit resources.

Eliminates: pursuing undruggable targets

Complete packages to kick off a discovery program. From validation to target product profile to a synthetically accessible privileged virtual library.

Eliminates: slow project kickoffs

Translating biological complexity into quantitative, predictive models. We build mechanistic and systems-level representations of disease biology, pharmacology, and drug behavior — from pathway dynamics to patient-level outcomes.

When the biology is too complex for intuition alone, quantitative models provide the framework to ask better questions.

Techniques Knowledge graphs, pathway modeling, PK/PD simulation, systems biology, network pharmacology

Degraders, macrocyclic peptides, covalent inhibitors, probes. Structure-informed experiment design with explained mechanisms of action.

Eliminates: black-box MoA in complex modalities

Targeting PPIs requires a different computational toolkit — larger interfaces, shallower binding sites, and allosteric mechanisms that traditional docking misses. We model protein complexes, map hotspots, and design molecules that disrupt or stabilize specific interactions.

This includes molecular glues, PROTACs, and macrocyclic peptides — modalities designed to exploit the biology of protein interfaces.

Techniques PPI hotspot mapping, MD simulations, protein-protein docking, PROTAC ternary modeling, macrocycle design, molecular glue prediction

Computationally enriched molecular libraries. Screen design informed by structural insight and enrichment prediction before synthesis spend.

Eliminates: low-yield screening campaigns

Screening fragments, de-novo compounds, and our privileged collection. Predictive models enriching for real SAR potential, not just docking scores.

Eliminates: false-positive hits that waste synthesis

Hit-to-lead through de-novo design, core hopping, and ligand growing. Focus on off-target selectivity, freedom to operate, and IP readiness from day one.

Eliminates: leads with hidden liabilities

ML-augmented molecular models optimizing cellular activity, DMPK, CYP inhibition, hERG, and PK simultaneously. Fewer synthesis waves to candidate quality.

Eliminates: multi-parameter trade-off failures

SAR guidance, project review, patent landscape navigation. 35+ co-invented patents as evidence of our IP instinct.

Eliminates: IP surprises late in development

Asset evaluation for in/out-licensing. Mode of action analysis, SWOT, competitive landscape, and a clear go/no-go recommendation.

Eliminates: licensing the wrong asset

Proprietary 3D pharmacophore search across billions of conformers. Faster and more customizable than commercial tools — tuned for your target class and chemical space.

Advantage: speed + specificity no license provides

Selectivity profiling against a curated panel of anti-targets using structural and ligand-based models. Flags liabilities before synthesis, not after.

Advantage: fewer late-stage safety surprises

Interactive residue-level interaction maps for structure-activity interpretation. Designed for medicinal chemists — not just computational scientists — to use in design discussions.

Advantage: shared language between comp and med chem

End-to-end prediction systems deployed for your team. From data ingestion to model training to production API — property prediction, virtual screening, and ADMET scoring built on your proprietary data.

Advantage: models trained on your SAR, not public data

Multi-stage virtual screening workflows that run unattended — docking, rescoring, ADMET filtering, diversity selection — delivering ranked compound sets ready for procurement.

Advantage: days not weeks from target to shortlist

When off-the-shelf methods fail — allosteric sites, flexible binding pockets, covalent mechanisms, membrane proteins — we build bespoke computational approaches matched to the biology.

Advantage: solutions where standard tools plateau