European Journal of Medicinal Chemistry 2011-02-01

Predicting hERG activities of compounds from their 3D structures: development and evaluation of a global descriptors based QSAR model.

Nandita Sinha, Srikanta Sen

Index: Eur. J. Med. Chem. 46 , 618-30, (2011)

Full Text: HTML

Abstract

A QSAR based predictive model of hERG activity in terms of 'global descriptors' has been developed and evaluated. The QSAR was developed by training 77 compounds covering a wide range of activities and was validated based on an external 'test set' of 80 compounds using neural network method. Statistical parameters and examination of enrichment factor indicated the effectiveness of the present model. Randomization test demonstrated the robustness of the model and cross-validation test further validated the QSAR. Domain of applicability test indicated to the high degree of reliability of the predicted results. Satisfactory performance in classifying compounds into 'active' and 'inactive' groups was also obtained. The cases where the QSAR failed, the possible sources of errors have been discussed.Copyright © 2010 Elsevier Masson SAS. All rights reserved.

Related Compounds

  • Ofloxacin
  • Nitrendipine
  • 4-AMINOPYRIDI...
  • Terfenadine
  • Caffeine
  • Trimethoprim
  • Clotrimazole
  • (±)-nicotine
  • Carbamazepine
  • Tamoxifen

Related Articles:

Targeting the gyrase of Plasmodium falciparum with topoisomerase poisons.

2015-06-15

[Biochem. Pharmacol. 95 , 227-37, (2015)]

Functional cloning and characterization of the multidrug efflux pumps NorM from Neisseria gonorrhoeae and YdhE from Escherichia coli.

2008-09-01

[Antimicrob. Agents Chemother. 52 , 3052-60, (2008)]

Evaluation of Antioxidant and Antibacterial Potentials of Nigella sativa L. Suspension Cultures under Elicitation.

2015-01-01

[Biomed Res. Int. 2015 , 708691, (2015)]

Multiresidue determination of fluoroquinolones in poultry muscle and kidney according to the regulation 2002/657/EC. A systematic comparison of two different approaches: Liquid chromatography coupled to high-resolution mass spectrometry or tandem mass spectrometry.

2015-01-30

[J. Chromatogr. A. 1379 , 83-91, (2015)]

Translating clinical findings into knowledge in drug safety evaluation--drug induced liver injury prediction system (DILIps).

2011-12-01

[J. Sci. Ind. Res. 65(10) , 808, (2006)]

More Articles...