https://orcid.org/0000-0003-2598-8089
Abstract
Aim: Fragment-based drug design or bioisosteric replacement is used to find new actives with low (or no) similarity to existing ones but requires the synthesis of nonexisting compounds to prove their predicted bioactivity. Protein–ligand docking or pharmacophore screening are alternatives but they can become computationally expensive when applied to very large databases such as ZINC. Therefore, fast strategies are necessary to find new leads in such databases. Materials & methods: We designed a computational strategy to find lead molecules with very low (or no) similarity to existing actives and applied it to DPP-IV. Results: The bioactivity assays confirm that this strategy finds new leads for DPP-IV inhibitors. Conclusion: This computational strategy reduces the time of finding new lead molecules.
Supplementary data
To view the supplementary data that accompany this paper please visit the journal website at:www.tandfonline.com/doi/full/10.2217/epi-2016-0184
Financial & competing interests disclosure
This study was supported by research grants 2016PFR-URV-B2-67 and 2017PFR-URV-B2-69 from our University. A Gimeno's contract is supported by grant 2015FI_B00655 from the Catalan Government. M Pinent and M Mulero are Serra Húnter research fellows. We thank OpenEye Scientific Software Inc. for generously providing us with an academic license to use their programs. The authors have no other relevant affiliations or financial involvement with any organization or entity with a financial interest in or financial conflict with the subject matter or materials discussed in the manuscript apart from those disclosed.
This manuscript has been edited in accordance with the English language usage of our University.