Literature DB >> 15974568

Searching techniques for databases of two- and three-dimensional chemical structures.

Peter Willett1.   

Abstract

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Year:  2005        PMID： 15974568     DOI： 10.1021/jm0582165

Source DB:  PubMed          Journal:  J Med Chem        ISSN： 0022-2623            Impact factor:   7.446


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  21 in total

1.  Reverse fingerprinting, similarity searching by group fusion and fingerprint bit importance.

Authors:  Chris Williams
Journal:  Mol Divers       Date:  2006-09-21       Impact factor: 2.943

Review 2.  A cheminformatic toolkit for mining biomedical knowledge.

Authors:  Gus R Rosania; Gordon Crippen; Peter Woolf; David States; Kerby Shedden
Journal:  Pharm Res       Date:  2007-03-24       Impact factor: 4.200

3.  Exploring structure-selectivity relationships of biogenic amine GPCR antagonists using similarity searching and dynamic compound mapping.

Authors:  Ingo Vogt; Hany E A Ahmed; Jens Auer; Jürgen Bajorath
Journal:  Mol Divers       Date:  2008-03-04       Impact factor: 2.943

4.  Distribution of randomly generated activity class characteristic substructures in diverse active and database compounds.

Authors:  José Batista; Jürgen Bajorath
Journal:  Mol Divers       Date:  2008-05-28       Impact factor: 2.943

5.  Activity cliffs in PubChem confirmatory bioassays taking inactive compounds into account.

Authors:  Ye Hu; Gerald M Maggiora; Jürgen Bajorath
Journal:  J Comput Aided Mol Des       Date:  2013-01-08       Impact factor: 3.686

6.  Structure-based predictions of activity cliffs.

Authors:  Jarmila Husby; Giovanni Bottegoni; Irina Kufareva; Ruben Abagyan; Andrea Cavalli
Journal:  J Chem Inf Model       Date:  2015-05-11       Impact factor: 4.956

7.  IDSS: deformation invariant signatures for molecular shape comparison.

Authors:  Yu-Shen Liu; Yi Fang; Karthik Ramani
Journal:  BMC Bioinformatics       Date:  2009-05-22       Impact factor: 3.169

8.  Application of 3D Zernike descriptors to shape-based ligand similarity searching.

Authors:  Vishwesh Venkatraman; Padmasini Ramji Chakravarthy; Daisuke Kihara
Journal:  J Cheminform       Date:  2009-12-17       Impact factor: 5.514

9.  Accelerated similarity searching and clustering of large compound sets by geometric embedding and locality sensitive hashing.

Authors:  Yiqun Cao; Tao Jiang; Thomas Girke
Journal:  Bioinformatics       Date:  2010-02-23       Impact factor: 6.937

10.  Ligand scaffold hopping combining 3D maximal substructure search and molecular similarity.

Authors:  Flavien Quintus; Olivier Sperandio; Julien Grynberg; Michel Petitjean; Pierre Tuffery
Journal:  BMC Bioinformatics       Date:  2009-08-11       Impact factor: 3.169
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