AI/ML Discovery

Computational Drug Discovery

From target identification to lead optimisation — AI-accelerated discovery with documentation that supports patent counsel.

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What this service is

Target identification, in silico screening, mechanistic modelling, and lead-optimisation support, with depth in targeted protein degradation (PROTAC, LyTAC, MoDE-A). AI platforms are applied as tools, with human scientific judgement documented for IP defensibility.

When you need it

Druggable Target Identification

Have a disease hypothesis and need help identifying druggable targets.

Druggability Assessment

Evaluating a target's druggability before committing resources.

Virtual Screening & Simulation

Designing a virtual screen, docking study, or molecular-dynamics simulation.

Targeted Protein Degradation

Developing PROTAC/LyTAC molecules and need ternary-complex modelling.

Investor-Grade Documentation

Need investor- or partner-grade documentation of an AI/ML discovery pipeline.

Our methodology

1
Disease & Target Landscape
Disease and target landscape (literature synthesis, target prioritisation, druggability).
2
Structural & Sequence Analysis
Structural and sequence analysis (AlphaFold-supported prediction, binding-site characterisation).
3
In Silico Screening
In silico screening (virtual library screening, pharmacophore design, docking, MD).
4
Lead Profiling
Lead profiling (ADMET prediction, off-target risk, optimisation paths).
5
Targeted Protein Degradation
Targeted protein degradation modelling (linker optimisation, ternary complex, degradation efficiency).
6
IP Documentation
Documentation of human inventive contribution to support patent counsel.

Deliverables

Target identification & prioritisation report. Virtual screening report with ranked hit list. Mechanism-of-action proposal with structural evidence. SAR analysis. Methods archive (version-controlled). Optional investor/partner deck.

Standards & tooling

Python/R, RDKit-based chemoinformatics AlphaFold-supported analysis Reproducible MLOps and version control AI/patent language positioned to support counsel only

Outputs are designed for journal submission and peer-review readiness (publication is not guaranteed).

Typical turnaround: Typically 4–8 weeks (programme-dependent).

Related solution pages

Biotech & Startups Pharma & CROs

Ready to move your manuscript forward?

Let's discuss your project timeline, journal strategy, and how our PhD-level writers can help.

Request a consultation

Tell us about your project and we'll reach out within 24 hours.

We'll respond within 24h. All inquiries are confidential.

Ready to advance your research?

From hypothesis to peer-review — let's scope a tailored plan for your lab.

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NDA protected · You own 100% of deliverables · Milestone-based