Literature DB >> 16859285

On outliers and activity cliffs--why QSAR often disappoints.

Gerald M Maggiora.   

Abstract

Year:  2006        PMID: 16859285     DOI: 10.1021/ci060117s

Source DB:  PubMed          Journal:  J Chem Inf Model        ISSN: 1549-9596            Impact factor:   4.956


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  117 in total

1.  R-group template CoMFA combines benefits of "ad hoc" and topomer alignments using 3D-QSAR for lead optimization.

Authors:  Richard D Cramer
Journal:  J Comput Aided Mol Des       Date:  2012-06-04       Impact factor: 3.686

2.  Integrating computational and mixture-based screening of combinatorial libraries.

Authors:  Austin B Yongye; Clemencia Pinilla; Jose L Medina-Franco; Marc A Giulianotti; Colette T Dooley; Jon R Appel; Adel Nefzi; Thomas Scior; Richard A Houghten; Karina Martínez-Mayorga
Journal:  J Mol Model       Date:  2010-09-21       Impact factor: 1.810

3.  Activity landscape analysis of novel 5α-reductase inhibitors.

Authors:  J Jesús Naveja; Francisco Cortés-Benítez; Eugene Bratoeff; José L Medina-Franco
Journal:  Mol Divers       Date:  2016-02-01       Impact factor: 2.943

4.  Activity cliffs and activity cliff generators based on chemotype-related activity landscapes.

Authors:  Jaime Pérez-Villanueva; Oscar Méndez-Lucio; Olivia Soria-Arteche; José L Medina-Franco
Journal:  Mol Divers       Date:  2015-07-07       Impact factor: 2.943

Review 5.  QSAR without borders.

Authors:  Eugene N Muratov; Jürgen Bajorath; Robert P Sheridan; Igor V Tetko; Dmitry Filimonov; Vladimir Poroikov; Tudor I Oprea; Igor I Baskin; Alexandre Varnek; Adrian Roitberg; Olexandr Isayev; Stefano Curtarolo; Denis Fourches; Yoram Cohen; Alan Aspuru-Guzik; David A Winkler; Dimitris Agrafiotis; Artem Cherkasov; Alexander Tropsha
Journal:  Chem Soc Rev       Date:  2020-05-01       Impact factor: 54.564

6.  Estimating n-octanol-water partition coefficients for neutral highly hydrophobic chemicals using measured n-butanol-water partition coefficients.

Authors:  Kaila B Hanson; Dale J Hoff; Tylor J Lahren; David R Mount; Anthony J Squillace; Lawrence P Burkhard
Journal:  Chemosphere       Date:  2018-11-24       Impact factor: 7.086

7.  QSAR modeling: where have you been? Where are you going to?

Authors:  Artem Cherkasov; Eugene N Muratov; Denis Fourches; Alexandre Varnek; Igor I Baskin; Mark Cronin; John Dearden; Paola Gramatica; Yvonne C Martin; Roberto Todeschini; Viviana Consonni; Victor E Kuz'min; Richard Cramer; Romualdo Benigni; Chihae Yang; James Rathman; Lothar Terfloth; Johann Gasteiger; Ann Richard; Alexander Tropsha
Journal:  J Med Chem       Date:  2014-01-06       Impact factor: 7.446

8.  Automated molecule editing in molecular design.

Authors:  Peter W Kenny; Carlos A Montanari; Igor M Prokopczyk; Fernanda A Sala; Geraldo Rodrigues Sartori
Journal:  J Comput Aided Mol Des       Date:  2013-09-04       Impact factor: 3.686

9.  Selective agonists and antagonists of formylpeptide receptors: duplex flow cytometry and mixture-based positional scanning libraries.

Authors:  Clemencia Pinilla; Bruce S Edwards; Jon R Appel; Tina Yates-Gibbins; Marc A Giulianotti; Jose L Medina-Franco; Susan M Young; Radleigh G Santos; Larry A Sklar; Richard A Houghten
Journal:  Mol Pharmacol       Date:  2013-06-20       Impact factor: 4.436

10.  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

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