PMID: 8594158Oct 1, 1995Paper

Enhancing the diversity of a corporate database using chemical database clustering and analysis

Journal of Computer-aided Molecular Design
N E ShemetulskisC Humblet

Abstract

The contribution that the Chemical Abstracts structural database (CAST-3D) and the Maybridge database (MAY) would make to diversifying the structural information and property space spanned by our corporate database (CBI) is assessed. A subset of the CAST-3D database has been selected to augment the structural diversity of various electronic databases used in computer-assisted drug design projects. The analysis of the MAY database directly offers the potential to expand the CBI compound library, but also provides a source for structural diversity in a format suitable for computer-assisted database searching and molecular design. The analysis performed is twofold. First, a nonhierarchical clustering technique available in the Daylight clustering package is applied to evaluate the structural differences between databases. The comparison is then extended to analyze various structure-derived property spaces calculated from molecular descriptors such as the logarithm of the octanol-water partition coefficient (CLOGP), the molar refractivity (CMR) and the electronic dipole moment (CDM). The diversity contribution of each database to these property spaces is quantified in relation to our corporate database.

References

Apr 28, 1995·Journal of Medicinal Chemistry·E J MartinW H Moos
Jan 1, 1993·Skeletal Radiology·F M Hall

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Citations

Dec 1, 1996·Journal of Computer-aided Molecular Design·D Chapman
Feb 8, 2000·Journal of Molecular Graphics & Modelling·M J Bayley, P Willett
Aug 6, 1998·Current Opinion in Chemical Biology·M G Bures, Y C Martin
Aug 6, 1998·Current Opinion in Chemical Biology·L Weber
Nov 29, 2011·Journal of Chemical Information and Modeling·S Joshua SwamidassPaul A Clemons
Mar 28, 1998·SAR and QSAR in Environmental Research·R D Brown, Y C Martin
Dec 3, 1999·Journal of Computational Biology : a Journal of Computational Molecular Cell Biology·P Willett
Jun 21, 2011·Bioinformatics·S Joshua SwamidassPaul A Clemons
Jul 31, 2009·Journal of Molecular Graphics & Modelling·Thibault VarinPeter Willett
Apr 13, 2000·Journal of Chemical Information and Computer Sciences·M Wagener, van Geerestein VJ
Feb 24, 2001·Journal of Chemical Information and Computer Sciences·J MacCuishN E MacCuish
Mar 30, 2001·Journal of Chemical Information and Computer Sciences·J Bajorath
Jun 21, 2001·Journal of Chemical Information and Computer Sciences·J H VoigtM C Nicklaus
May 25, 2004·Journal of Chemical Information and Computer Sciences·John D HollidayGraham Mullier
Jan 27, 2004·Journal of Chemical Information and Computer Sciences·Thy-Hou LinKeng-Chang Tsai
Jul 23, 2002·Journal of Chemical Information and Computer Sciences·Jeffrey W GoddenJürgen Bajorath
Oct 16, 2002·Journal of Chemical Information and Computer Sciences·C A NicolaouR F Nutt
Jan 6, 2001·Journal of Molecular Graphics & Modelling·M A SianiD V Santi
Nov 1, 2011·Journal of Chemical Information and Modeling·Michael D HackDimitris K Agrafiotis
Jul 27, 2004·Journal of Chemical Information and Computer Sciences·Thomas OttRuedi Stoop
Aug 1, 1996·Journal of Computer-aided Molecular Design·D E Clark, D R Westhead
Mar 9, 2021·Frontiers in Pharmacology·Aman Chandra KaushikDong-Qing Wei
Sep 19, 2009·Journal of Chemical Information and Modeling·Noeris K SalamWoody Sherman
Nov 28, 2006·Journal of Chemical Information and Modeling·Michael F M EngelsDimitris K Agrafiotis
Jan 15, 1999·Journal of Medicinal Chemistry·J MountA N Jain
May 15, 2001·Journal of Combinatorial Chemistry·Y C Martin
Oct 28, 2005·Journal of Medicinal Chemistry·Jérôme HertAnsgar Schuffenhauer
Mar 28, 2006·Journal of Chemical Information and Modeling·Mireille KrierDidier Rognan
Mar 30, 2001·Journal of Chemical Information and Computer Sciences·A H Lipkus
Jun 25, 2005·Journal of Medicinal Chemistry·Peter Willett

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