structure-based drug design and pharmacophores

Description

structure-based drug design and pharmacophores

structure-based drug design and pharmacophores Abstract
Development towards integrated computer-aided drug design methodologies is presented by utilising crystal structure complexes to
produce structure-based pharmacophores. These novel pharmacophores represent the ligand features that are involved in interactions with the
target protein, as well as the space around the ligand occupied by the protein. The protein¨Cligand complexes can also yield information about
all interactions that ligands could potentially form with the binding site, as well as about the size of the binding cavity. Together, these describe
a ¡®superligand¡¯, which can also be viewed as a pharmacophore. Various types of novel pharmacophores are discussed and compared, using
HIV-1 reverse transcriptase (RT) as the target protein, and their application in database searching is presented.
Journal of Molecular Graphics and Modelling 23 (2005) 439¨C446

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