Pharmacophores in drug research

Langer T
Molecular Informatics - vol. 29 470-475 (2010)

Molecular Informatics

The pharmacophore concept in modern drug research is highlighted and the most important use examples and success stories are reviewed. These include papers from method development as well as from application areas. As indicated by the number of publications available, the pharmacophore approach has proven to be extremely useful as interface between medicinal and computational chemistry, both in virtual screening and library design for efficient hit discovery, but also in the optimization of lead compounds to clinical candidates. Recent studies focus on the usage of parallel screening using pharmacophore models for bio-activity profiling and early stage risk assessment of potential side effects and toxicity due to interaction of drug candidates with anti-targets.