services · Defined scope, predictable delivery
Structure-guided discovery consulting
Turn structural uncertainty into experimentally testable decisions.
Discovera applies structure-based CADD to evaluate binding hypotheses before experimental commitment. We combine protein preparation, binding-site definition, docking, pose analysis, interaction profiling and comparative structural assessment to prioritise compounds, expose selectivity risks and define the next experimental step.
The challenge
Why this matters
Early discovery programmes often rely on incomplete structural evidence. The binding site may be uncertain, the docking pose may be ambiguous, the selectivity risk may sit in a related pocket, or the next chemical modification may be driven by score rather than mechanism.
Structure-based analysis reduces this uncertainty by connecting each prioritisation decision to a binding model, interaction pattern and explicit assumption. The output is not a docking score in isolation, but a structural rationale your team can test.
Our solution
What we do about it
Discovera evaluates binding hypotheses through structure-based CADD and translates the analysis into decision-ready recommendations.
We combine protein preparation, binding-site definition, docking, pose inspection, interaction profiling and comparative structural analysis to assess target engagement, selectivity risk and optimisation opportunities.
Each engagement is anchored to the R&D decision it must inform. The deliverable includes ranked compounds, structural rationale, assumptions, limitations and recommended next steps for advancement, redesign, deprioritisation or experimental follow-up.
What we do
Three questions this answers
Target engagement & druggability assessment
Evaluation of binding site properties, pocket geometry, and interaction hotspots to determine whether robust ligand engagement is chemically and physically plausible, assessing target tractability before experimental commitment.
Selectivity & off-target risk analysis
Binding sites, interaction patterns and related structures are compared to identify plausible selectivity risks, off-target liabilities and structural features that may drive unwanted activity.
Hit prioritization & structure-guided optimization
Candidate compounds are evaluated within the defined target framework to determine which chemotypes best satisfy key interaction requirements and steric constraints. Structural differences are translated into priorities and concrete modification hypotheses for subsequent design cycles.
How it works
Three steps from question to recommendation
- 01Scope & brief
We define the scientific question, decision point, available data, assumptions, timeline and success criteria before analysis begins. The scope is written down so the work stays tied to a specific R&D decision.
- 02Compute & analyze
We select the computational strategy for the question, then apply the relevant structure-based methods: protein preparation, binding-site definition, docking, pose inspection, interaction profiling and comparative structural analysis.
- 03Report & advise
We deliver a technical report with ranked results, structural rationale, assumptions, limitations and recommended next steps. Conclusions are stated clearly, including when the evidence supports advancement, redesign, deprioritisation or further experimental testing.
Why Discovera
Why work with us
Decision-focused engagement
Every project is anchored to a defined scientific question and the specific R&D decision it must inform.
Rigorous structural evaluation
Conclusions are based on protein preparation, binding-site definition, docking, pose inspection, interaction analysis and comparative structural assessment, not docking scores alone.
Regulatory-grade reporting
Reports are structured, documented, and reproducible to support internal governance and potential IND-facing documentation.
Analytical integrity
Findings are interpreted objectively, with assumptions and methodological limits stated explicitly to prevent overinterpretation.
Tell us about the structural question
A short description of the target, compound series, structure or decision point is enough to start a useful reply. If DiscoveraVS alone is the better route, we will say so.