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Prema L. Mallipeddi, Manali Joshi and James M. Briggs Pharmacophore-Based Virtual Screening to Aid in the Identification of Unknown Protein Function Chemical Biology & Drug Design 80

Article first published online: 11 OCT 2012 | DOI: 10.1111/j.1747-0285.2012.01408.x

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A pharmacophore-based virtual screening method was developed and validated for use in predicting the function of a novel protein in terms of small metabolite binding. The pharmacophore-based virtual screening eliminated >92% of the database as potential substrates. Application of a physics-based scoring function ranked substrate-like compounds within the top 1% of the metabolite database. The results suggest that this pharmacophore-based method is a time efficient strategy to screen large databases to help predict the function of small metabolite binding proteins.

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