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Communication
Exploration and Optimization of Structure–Activity Relationships in Drug Design using the Taguchi Method
Article first published online: 3 MAY 2012
DOI: 10.1002/cmdc.201200106
Copyright © 2012 WILEY-VCH Verlag GmbH & Co. KGaA, Weinheim
Additional Information
How to Cite
Yeo, W. K., Tan, K. L., Koh, S. B., Khan, M., Nilar, S. and Go, M. L. (2012), Exploration and Optimization of Structure–Activity Relationships in Drug Design using the Taguchi Method. ChemMedChem, 7: 977–982. doi: 10.1002/cmdc.201200106
Publication History
- Issue published online: 25 MAY 2012
- Article first published online: 3 MAY 2012
- Manuscript Received: 24 FEB 2012
Funded by
- Singapore National Medical Research Council. Grant Number: NMRC/EDG/1018/2010
- National University of Singapore
- Novartis Institute for Tropical Diseases
Keywords:
- drug design;
- orthogonal arrays;
- structure–activity relationships;
- Taguchi method
From engineering to drug design: Use of the Taguchi method to predict the optimal compound from a dataset could potentially allow the identification of the most biologically active compound without the synthesis of a full combinatorial library of derivatives. Our results show that the method achieved favorable outcomes for biological activities that are measured against specific target proteins. However, limitations were observed when the method was applied to data derived from a cell-based system.