Abstract:
:Quantitative structure-activity relationship (QSAR) studies are useful computational tools often used in drug discovery research and in many scientific disciplines. In this study, a robust fragment-similarity-based QSAR (FS-QSAR) algorithm was developed to correlate structures with biological activities by integrating fragment-based drug design concept and a multiple linear regression method. Similarity between any pair of training and testing fragments was determined by calculating the difference of lowest or highest eigenvalues of the chemistry space BCUT matrices of corresponding fragments. In addition to the BCUT-similarity function, molecular fingerprint Tanimoto coefficient (Tc) similarity function was also used as an alternative for comparison. For validation studies, the FS-QSAR algorithm was applied to several case studies, including a dataset of COX2 inhibitors and a dataset of cannabinoid CB2 triaryl bis-sulfone antagonist analogues, to build predictive models achieving average coefficient of determination (r(2)) of 0.62 and 0.68, respectively. The developed FS-QSAR method is proved to give more accurate predictions than the traditional and one-nearest-neighbour QSAR methods and can be a useful tool in the fragment-based drug discovery for ligand activity prediction.
journal_name
SAR QSAR Environ Resjournal_title
SAR and QSAR in environmental researchauthors
Myint KZ,Ma C,Wang L,Xie XQdoi
10.1080/1062936X.2011.569943subject
Has Abstractpub_date
2011-06-01 00:00:00pages
385-410issue
3eissn
1062-936Xissn
1029-046Xpii
937744223journal_volume
22pub_type
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