Literature DB >> 10540384

"Scaffold-Hopping" by Topological Pharmacophore Search: A Contribution to Virtual Screening.

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Abstract

A chemically advanced template search (CATS) based on topological pharmacophore models has been developed as a technique for virtual screening. This technique has successfully identified novel potent Ca(2+) antagonists (such as 2) that have a similar activity to 1 (a known T-channel blocking agent) in a library of several hundred thousand compounds on the basis of a correlation vector representation.

Entities:  

Year:  1999        PMID： 10540384

Source DB:  PubMed          Journal:  Angew Chem Int Ed Engl        ISSN： 1433-7851            Impact factor:   15.336


  92 in total

1.  De novo design of molecular architectures by evolutionary assembly of drug-derived building blocks.

Authors:  G Schneider; M L Lee; M Stahl; P Schneider
Journal:  J Comput Aided Mol Des       Date:  2000-07       Impact factor: 3.686

2.  Comparison of correlation vector methods for ligand-based similarity searching.

Authors:  Uli Fechner; Lutz Franke; Steffen Renner; Petra Schneider; Gisbert Schneider
Journal:  J Comput Aided Mol Des       Date:  2003-10       Impact factor: 3.686

3.  Designing the molecular future.

Authors:  Gisbert Schneider
Journal:  J Comput Aided Mol Des       Date:  2011-11-30       Impact factor: 3.686

4.  A reverse combination of structure-based and ligand-based strategies for virtual screening.

Authors:  Alvaro Cortés-Cabrera; Federico Gago; Antonio Morreale
Journal:  J Comput Aided Mol Des       Date:  2012-03-07       Impact factor: 3.686

Review 5.  Strategies for the Optimization of Natural Leads to Anticancer Drugs or Drug Candidates.

Authors:  Zhiyan Xiao; Susan L Morris-Natschke; Kuo-Hsiung Lee
Journal:  Med Res Rev       Date:  2015-09-11       Impact factor: 12.944

6.  Measuring interference of drug-like molecules with the respiratory chain: toward the early identification of mitochondrial uncouplers in lead finding.

Authors:  Ursula Stock; Hans Matter; Kerstin Diekert; Wolfgang Dörner; Stefan Dröse; Thomas Licher
Journal:  Assay Drug Dev Technol       Date:  2013-08-30       Impact factor: 1.738

Review 7.  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

8.  An automated PLS search for biologically relevant QSAR descriptors.

Authors:  Marius Olah; Cristian Bologa; Tudor I Oprea
Journal:  J Comput Aided Mol Des       Date:  2004 Jul-Sep       Impact factor: 3.686

9.  Descriptor collision and confusion: toward the design of descriptors to mask chemical structures.

Authors:  Cristian Bologa; Tharun Kumar Allu; Marius Olah; Michael A Kappler; Tudor I Oprea
Journal:  J Comput Aided Mol Des       Date:  2005-12-02       Impact factor: 3.686

10.  Lead identification and optimization of diaminopyrimidines as histamine H4 receptor ligands.

Authors:  K Sander; T Kottke; E Proschak; Y Tanrikulu; E H Schneider; R Seifert; G Schneider; H Stark
Journal:  Inflamm Res       Date:  2010-03       Impact factor: 4.575
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