Abstract
Background There has been a paradigm shift in drug discovery from being a single-target approach to a multi-target comparative analysis. This has shifted the emphasis from designing lead candidates with desirable pharmacokinetic properties against individual targets to synthesizing small molecules active at family and subfamily levels. Therefore, in the present study, protein targets and small molecule ligands available in PubChem BioAssay and DrugBank databases were comparatively analyzed to identify novel target specific small molecules.
Highlights
There has been a paradigm shift in drug discovery from being a single-target approach to a multi-target comparative analysis
Results >Our data from small molecule analysis showed that 210 FDA approved drugs bind to a single protein target whereas 157 bind to two targets, 82 bind to three targets and rest bind to four or more targets
In PubChem BioAssay dataset 20% of the compounds bind to a single target whereas 11% compounds bind to two targets while the rest of the compounds bind to three or more targets
Summary
A data mining approach for identifying novel target specific small molecules Varun Khanna*, Alok Dhawan. From International Conference on Human Genetics and 39th Annual Meeting of the Indian Society of Human Genetics (ISHG) Ahmadabad, India. From International Conference on Human Genetics and 39th Annual Meeting of the Indian Society of Human Genetics (ISHG) Ahmadabad, India. 23-25 January 2013
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