The compound
Examine chemical reactivity and the features relevant to the scientific question.
Scientific capability / Covalent design
Reactivity in its
molecular context.
Investigate covalent behaviour by connecting intrinsic reactivity with binding geometry and the protein environment.
Scientific contribution
Look at the factors together.
The target environment
Consider positioning, interactions and the local molecular environment alongside isolated reactivity.
The evidence
Relate computational interpretation to relevant experimental observations and identify the next useful comparison.
Two starting points
A programme question.
An organisational capability.
Scientific programme
Investigate a design problem
Scope a focused covalent question or a contribution to an ongoing programme.
Explore scientific collaborationPlatform & organisation
Develop a repeatable workflow
Assess how the methods could fit your scientific tools, users and computational environment.
Explore the platformRelated evidence
A retrospective molecular analysis.
The JAK3 example examines covalent ligand behaviour in the target environment using published ligands.
Read the JAK3 case