Interactive exploration of chemical space with Scaffold Hunter.

Abstract:

:We describe Scaffold Hunter, a highly interactive computer-based tool for navigation in chemical space that fosters intuitive recognition of complex structural relationships associated with bioactivity. The program reads compound structures and bioactivity data, generates compound scaffolds, correlates them in a hierarchical tree-like arrangement, and annotates them with bioactivity. Brachiation along tree branches from structurally complex to simple scaffolds allows identification of new ligand types. We provide proof of concept for pyruvate kinase.

journal_name

Nat Chem Biol

journal_title

Nature chemical biology

authors

Wetzel S,Klein K,Renner S,Rauh D,Oprea TI,Mutzel P,Waldmann H

doi

10.1038/nchembio.187

subject

Has Abstract

pub_date

2009-08-01 00:00:00

pages

581-3

issue

8

eissn

1552-4450

issn

1552-4469

pii

nchembio.187

journal_volume

5

pub_type

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