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Towards dynamic pharmacophore models through the use of coarse grained molecular dynamic simulations

Abstract:

Computer aided drug design (CADD) plays a crucial role in the drug discovery pipeline e.g. in virtual screening of chemical databases, de novo drug design, and lead optimization. Due to the increased numbers of protein structures elucidated, structure-based methods for developing pharmacophore models have started gaining in popularity and are becoming of particular importance. There have been a number of studies combining such methods with the use of molecular dynamics (MD) s...

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Supervisor
Role:
Supervisor
Role:
Supervisor
Type of award:
DPhil
Level of award:
Doctoral
Awarding institution:
University of Oxford

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