SPROUT - Tools for de novo ligand design and hit optimization
SPROUT is a sophisticated de novo design tool for designing new hit compounds by building skeletons from fragments within the active site of your target.
SPROUT is an excellent synergy with fragment-based hit discovery by allowing you to build structures with your own imported fragments.
SPROUT-HitOpt is designed for optimizing hit compounds within the target's active site.
SPROUT-HitOpt offers two ways of hit optimization:
- extension of a core structure with monomers from your own monomer library
- replacing monomers with similar ones taken from your own monomer library
SynSPROUT is aimed to generate synthetically accessible ligands by de novo design. Skeletons are generated from fragments by joining them together via synthetic reactions.
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