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Development and application of modelling techniques in drug design

Zonta, Nicola 2009. Development and application of modelling techniques in drug design. PhD Thesis, Cardiff University.

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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 proven to be a useful method to interact in realtime with a virtual environment, enriching the user's experience and allowing for a more natural and direct interaction with three-dimensional systems. Reported in this thesis is the design and implementation of a user-driven computer program for structure-based drug design based on haptic technology and char acterised by a trimodal feedback system and its application alongside more traditional approaches to drug design projects in the anticancer and antiviral area. The software proved to be very useful in several projects, validating the applicability of haptic technology to drug design. The results were in good agreement with those obtained by traditional techniques. Moreover the approach resulted in the identification of novel HCV inhibitors and a putative inhibitor of the dimerisation of EGFR which resulted active in vitro tests.

Item Type: Thesis (PhD)
Status: Unpublished
Schools: Pharmacy
ISBN: 9781303189524
Date of First Compliant Deposit: 30 March 2016
Last Modified: 10 Jan 2018 06:15

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