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De novodesign – hop(p)ing against hope

Authors
Journal
Drug Discovery Today Technologies
1740-6749
Publisher
Elsevier
Volume
10
Issue
4
Identifiers
DOI: 10.1016/j.ddtec.2012.06.001
Disciplines
  • Biology
  • Chemistry
  • Computer Science
  • Design
  • Mathematics
  • Pharmacology

Abstract

Current trends in computational de novo design provide a fresh approach to ‘scaffold-hopping’ in drug discovery. The methodological repertoire is no longer limited to receptor-based methods, but specifically ligand-based techniques that consider multiple properties in parallel, including the synthetic feasibility of the computer-generated molecules and their polypharmacology, provide innovative ideas for the discovery of new chemical entities. The concept of fragment-based and virtual reaction-driven design enables rapid compound optimization from scratch with a manageable complexity of the search. Starting from known drugs as a reference, such algorithms suggest drug-like molecules with motivated scaffold variations, and advanced mathematical models of structure-activity landscapes and multi-objective design techniques have created new opportunities for hit and lead finding.

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