Should medicinal chemists do molecular modelling?

Should medicinal chemists do molecular modelling?

In this article we discuss the pros and cons of medicinal chemists undertaking three-dimensional (3D) computer-aided drug design (CADD) activities for themselves, from the viewpoint of both medicinal chemists and computational chemists. We describe how best this can be implemented, the potential ben...

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Veröffentlicht in:Drug discovery today 2012-06, Vol.17 (11-12), p.534-537
Hauptverfasser: Ritchie, Timothy J., McLay, Iain M.
Format: Artikel
Sprache:eng
Schlagworte:
Biological and medical sciences
Chemistry, Pharmaceutical - education
Chemistry, Pharmaceutical - methods
Chemists
Computation
Computer aided design
Drug Design
Drugs
General pharmacology
Inservice Training
Mathematical models
Medical sciences
Modelling
Models, Molecular
Pharmaceutical technology. Pharmaceutical industry
Pharmacology. Drug treatments
Software
Three dimensional
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Beschreibung
Zusammenfassung:In this article we discuss the pros and cons of medicinal chemists undertaking three-dimensional (3D) computer-aided drug design (CADD) activities for themselves, from the viewpoint of both medicinal chemists and computational chemists. We describe how best this can be implemented, the potential benefits that can be obtained and the pitfalls that are often encountered.
ISSN:1359-6446
1878-5832
DOI:10.1016/j.drudis.2012.01.005