Caveat, iliad, and triad: 3D searching for molecule design

Bartlett, P. A.; Lauri, Georges; Weiss, Gregory A.

doi:10.1016/0263-7855(93)80038-s

Cited by 1 publication

(2 citation statements)

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“…All three databases were processed in VPREP's template mode, using the options to link ring systems removed by one or two bonds and to extend ring systems by one bond outward. TRIAD is a database of minimized tricyclic hydrocarbons, generated in-house [23]; CAST is a subset of rigid structures generated with CONCORD [17], taken from the CAST-3D database [4,16]; CSD is a subset of organic structures from the Cambridge Structural Database v. 5.0 release [15].…”

Section: Performancementioning

confidence: 99%

“…The benchmark queries are based on the C~-C~ vectors of the Ser17-Trp18-Arg19-Tyr 2° tetrad a TRIAD is an in-house database of computed tricyclic hydrocarbon structures [23]; CAST is a subset of the CAST-3D database [4,16]; CSD is a subset of the Cambridge Structural Database [15]. b Number of molecules contributing at least one vector pair to the database.…”

Section: Performancementioning

confidence: 99%

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CAVEAT: A program to facilitate the design of organic molecules

Lauri

Bartlett

1994

J Computer-Aided Mol Des

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254

181

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A frequently encountered problem in the design of enzyme inhibitors and other biologically active molecules is the identification of molecular frameworks to serve as templates or linking units that can position functional groups in specific relative orientations. The program CAVEAT was designed to address this problem by searching 3D databases for such molecular fragments. Key innovations introduced in CAVEAT are a focus on relationships between bonds and the provision of automated methods to identify and classify structural frameworks. Performance has been a particular concern in formulating CAVEAT, since it is intended to be used in an interactive manner. The focus in this report is the design and implementation of the principal algorithms and the performance achieved.

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Section: Performancementioning

confidence: 99%