Abstract:
:Two new computational tools, PRO_PHARMEX and PRO_SCOPE, for use in active-site-directed searching of 3D databases are described. PRO_PHARMEX is a flexible, graphics-based program facilitating the extraction of pharmacophores from the active site of a target macromolecule. These pharmacophores can then be used to search a variety of databases for novel lead compounds. Such searches can often generate many 'hits' of varying quality. To aid the user in setting priorities for purchase, synthesis or testing, PRO_SCOPE can be used to dock molecules rapidly back into the active site and to assign them a score using an empirical scoring function correlated to the free energy of binding. To illustrate how these tools can add value to existing 3D database software, their use in the design of novel thrombin inhibitors is described.
journal_name
J Comput Aided Mol Desjournal_title
Journal of computer-aided molecular designauthors
Clark DE,Westhead DR,Sykes RA,Murray CWdoi
10.1007/BF00124472subject
Has Abstractpub_date
1996-10-01 00:00:00pages
397-416issue
5eissn
0920-654Xissn
1573-4951journal_volume
10pub_type
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journal_title:Journal of computer-aided molecular design
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