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Accessible haptic technology for drug design applications

Zonta, Nicola, Grimstead, Ian John, Avis, Nicholas John and Brancale, Andrea 2009. Accessible haptic technology for drug design applications. Journal of Molecular Modeling 15 (2) , pp. 193-196. 10.1007/s00894-008-0387-8

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Abstract

Structure-based drug design is a creative process that displays several features that make it closer to human reasoning than to machine automation. However, very often the user intervention is limited to the preparation of the input and analysis of the output of a computer simulation. In some cases, allowing human intervention directly in the process could improve the quality of the results by applying the researcher intuition directly into the simulation. Haptic technology has been previously explored as a useful method to interact with a chemical system. However, the need of expensive hardware and the lack of accessible software have limited the use of this technology to date. Here we are reporting the implementation of a haptic-based molecular mechanics environment aimed for interactive drug design and ligand optimization, using an easily accessible software/hardware combination.

Item Type: Article
Date Type: Publication
Status: Published
Schools: Pharmacy
Computer Science & Informatics
Subjects: R Medicine > RS Pharmacy and materia medica
Uncontrolled Keywords: De novo ; Drug design ; Haptic ; Lead optimization ; ZODIAC
Publisher: Springer Verlag
ISSN: 1610-2940
Last Modified: 02 Feb 2018 23:22
URI: http://orca-mwe.cf.ac.uk/id/eprint/6781

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