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Identification of novel molecular scaffolds for the design of MMP-13 inhibitors: a first round of lead optimization.
La Pietra V, Marinelli L, Cosconati S, Di Leva FS, Nuti E, Santamaria S, Pugliesi I, Morelli M, Casalini F, Rossello A, La Motta C, Taliani S, Visse R, Nagase H, da Settimo F, Novellino E. La Pietra V, et al. Among authors: novellino e. Eur J Med Chem. 2012 Jan;47(1):143-52. doi: 10.1016/j.ejmech.2011.10.035. Epub 2011 Oct 25. Eur J Med Chem. 2012. PMID: 22088955
Sampling protein motion and solvent effect during ligand binding.
Limongelli V, Marinelli L, Cosconati S, La Motta C, Sartini S, Mugnaini L, Da Settimo F, Novellino E, Parrinello M. Limongelli V, et al. Among authors: novellino e. Proc Natl Acad Sci U S A. 2012 Jan 31;109(5):1467-72. doi: 10.1073/pnas.1112181108. Epub 2012 Jan 11. Proc Natl Acad Sci U S A. 2012. PMID: 22238423 Free PMC article.
Protein flexibility in virtual screening: the BACE-1 case study.
Cosconati S, Marinelli L, Di Leva FS, La Pietra V, De Simone A, Mancini F, Andrisano V, Novellino E, Goodsell DS, Olson AJ. Cosconati S, et al. Among authors: novellino e. J Chem Inf Model. 2012 Oct 22;52(10):2697-704. doi: 10.1021/ci300390h. Epub 2012 Oct 8. J Chem Inf Model. 2012. PMID: 23005250 Free PMC article.
739 results