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• Reckoning γ-Glutamyl-S-allylcysteine as a potential main protease (m^pro) inhibitor of novel SARS-CoV-2 virus identified using docking and molecular dynamics simulation.

  Parashar A, Shukla A, Sharma A, Behl T, Goswami D, Mehta V. Parashar A, et al. Drug Dev Ind Pharm. 2021 May;47(5):699-710. doi: 10.1080/03639045.2021.1934857. Epub 2021 Jun 7. Drug Dev Ind Pharm. 2021. PMID: 34038246 Free PMC article.
• Biophysical limits of protein-ligand binding.

  Smith RD, Engdahl AL, Dunbar JB Jr, Carlson HA. Smith RD, et al. J Chem Inf Model. 2012 Aug 27;52(8):2098-106. doi: 10.1021/ci200612f. Epub 2012 Jul 18. J Chem Inf Model. 2012. PMID: 22713103 Free PMC article.
• Identification of a chemical probe for bromo and extra C-terminal bromodomain inhibition through optimization of a fragment-derived hit.

  Fish PV, Filippakopoulos P, Bish G, Brennan PE, Bunnage ME, Cook AS, Federov O, Gerstenberger BS, Jones H, Knapp S, Marsden B, Nocka K, Owen DR, Philpott M, Picaud S, Primiano MJ, Ralph MJ, Sciammetta N, Trzupek JD. Fish PV, et al. J Med Chem. 2012 Nov 26;55(22):9831-7. doi: 10.1021/jm3010515. Epub 2012 Nov 8. J Med Chem. 2012. PMID: 23095041 Free PMC article.
• Computational fragment-based screening using RosettaLigand: the SAMPL3 challenge.

  Kumar A, Zhang KY. Kumar A, et al. J Comput Aided Mol Des. 2012 May;26(5):603-16. doi: 10.1007/s10822-011-9523-0. Epub 2012 Jan 15. J Comput Aided Mol Des. 2012. PMID: 22246345
• Fragment-based screening maps inhibitor interactions in the ATP-binding site of checkpoint kinase 2.

  Silva-Santisteban MC, Westwood IM, Boxall K, Brown N, Peacock S, McAndrew C, Barrie E, Richards M, Mirza A, Oliver AW, Burke R, Hoelder S, Jones K, Aherne GW, Blagg J, Collins I, Garrett MD, van Montfort RL. Silva-Santisteban MC, et al. PLoS One. 2013 Jun 12;8(6):e65689. doi: 10.1371/journal.pone.0065689. Print 2013. PLoS One. 2013. PMID: 23776527 Free PMC article.