153.

H. L. Tran, K. W. Lexa, O. Julien, T. S. Young, C. T. Walsh, M. P. Jacobson, and J. A. Wells.  “Structure-Activity Relationship and Molecular Mechanics Reveal the Importance of Ring Entropy in the Biosynthesis and Activity of a Natural Product.”  JACS, 139 (2017) 2541-2544.  Pubmed

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152.

Q. Wang, S. Sciabola, G. Barreiro, X. Hou, G. Bai, M. J. Shapiro, F. E. Koehn, A. Villalobos, and M. P. Jacobson.  “Dihedral Angle-Based Sampling of Natural Product Polyketide Conformations: Application to Permeability Prediction”, J. Chem. Inf. Model., 56 (2016) 2194-2206.  Pubmed

151.

M. Armstrong, C. van Hoorebeke, T. Horn, J. Deschamps, J. C. Freedman, C. Kalyanaraman, M. P. Jacobson, and T. Holman.  “Human 15-LOX-1 active site mutations alter inhibitor binding and decrease potency”, Bioorg. Med. Chem., 24 (2016) 5380-5387.  PMC5065787

142.

T. Long, R. J. Neitz, R. Beasley, C. Kalyanaraman, B. M. Suzuki, M. P. Jacobson, C. Dissous, J. H. McKerrow, D. H. Drewry, W. J. Zuercher, R. Singh, and C. R. Caffrey.  “Structure-Bioactivity Relationship for Benzimidazole Thiophene Inhibitors of Polo-Like Kinase 1 (PLK1), a Potential Drug Target in Schistosoma mansoni”,  PLoS Negl. Trop. Dis., 10 (2016) e0004356.  Open Access

140.

J. Schwochert, R. Turner, M. Thang, R. Berkeley, A. Ponkey, K. M. Rodriguez, S. S. S. Leung, B. Khunte, C. Limberakis, A. S. Kalgutkar, H. Eng, M. J. Shapiro, A. M. Mathiowetz, D. A. Price, S. Liras, M. P. Jacobson, and R. S. Lokey.  “Peptide to peptoid substitutions increase cellular permeability in cyclic hexapeptides”, Org. Lett., 17 (2015) 2928-2931.  Pubmed

139.

A. T. Bockus, K. Lexa, C. Pye, A. Kalgutkar, J. Garden, K. Hund, W. M. Hewitt, J. Schwochert, E. Glassey, D. A. Price, A. M. Mathiowetz, S. Liras, M. P. Jacobson, and R. S. Lokey.  “Probing the Physicochemical Boundaries of Cell Permeability and Oral Bioavailability in Lipophilic Macrocycles Inspired by Natural Products”, J. Med. Chem., 58 (2015) 4581-4589.  Pubmed

133.

M. C. Chimenti, S. L. Bulfer, R. J. Neitz, A. R. Renslo, M. P. Jacobson, T. L. James, M. R. Arkin, and M. J. S. Kelly.  “A Fragment-Based Ligand Screen Against Part of a Large Protein Machine; the ND1 Domains of the AAA+ ATPase p97/VCP”, J. Biomolecular Screening, 20 (2015) 788-800.  Pubmed

128.

J. B. Jameson, A. Kantz, L. Schultz, C. Kalyanaraman, M. P. Jacobson, D. J. Maloney, A. Jadhav, A. Simeonov, and T. R. Holman.  “A high throughput screen identifies potent and selective inhibitors to human epithelial 15-lipoxygenase-2”.  PLoS One, 9 (2014) e104094.  PMC4128814

117.

M. Ndao, M. Nath-Chowdhury, M. Sajid, V. Marcus, S. T. Mashiyama, J. Sakanari, E. Chow, Z. Mackey, K. M. Land, M. P. Jacobson, C. Kalyanaraman, J. H. McKerrow, M. J. Arrowood, C. R. Caffrey. “A cysteine protease inhibitor rescues mice from a lethal Cryptosporidium parvum infection”, Antimicrobial Agents and Chemotherapy, 57 (2013) 6063-6073.  Online  PMC3837922

105.

J. W. Choy, C. Bryant, C. M. Calvet, P. S. Doyle, S. S. Gunatilleke, S. S. F. Leung, K. K. H. Ang, S. Chen, J. Gut, J. A. Oses-Prieto, J. B. Johnston, M. R. Arkin, A. L. Burlingame, J. Taunton, M. P. Jacobson, J. M. McKerrow, L. M. Podust, and A. R. Renslo.  “Chemical-Biological Characterization of a Cruzain Inhibitor Reveals a Second Target and a Mammalian Off-Target”.  Beilstein J. Org. Chem, 9 (2013) 15-25.  PMC3566858

103.

B. M. Silber, S. Rao, K. L. Fife, A. Gallardo-Godoy, A. R. Renslo, D. K. Dalvie, K. Giles, Y. Freyman, M. Elepano, J. R. Gever, B. Lam, M. P. Jacobson, Y. Huang, L. Z. Benet, S. B. Prusiner.  “Pharmacokinetics and metabolism of 2-aminothiazoles with antiprion activity in mice”, Pharmaceutical Research, 30 (2013) 932-950.  PMC3640342

100.

A. C. Rand, S. S. F. Leung, H. Eng, C. J. Rotter, R. Sharma, A. S. Kalgutkar, Y. Zhang, M. V. Varma, K. Farley, C. Limberakis, A. M. Mathiowetz, D. A. Price, S. Liras, M. P. Jacobson and R. S. Lokey.  “Optimizing PK properties of cyclic peptides: the effect of side chain substitutions on permeability and clearance” (invited article).  MedChemComm, 3 (2012) 1282-1289.  Online  PMC3488302

88.

C. S. Rapp, C. Kalyanaraman, A. Schiffmiller, E. L. Schoenbrun, and M. P. Jacobson.  “A Molecular Mechanics Approach to Modeling Protein-Ligand Interactions:  Relative Binding Affinities in Congeneric Series”, Journal of Chemical Information and Modeling, 51 (2011) 2082-2089.  PMC3183355

87.

T. R. White, C. M. Renzelman, A. C. Rand, T. Rezai, C. M. McEwen, V. M. Gelev, R. A. Turner, A. C. Rand, R. G. Linington, S. S. F. Leung, A. S. Kalgutkar, J. N. Bauman, Y. Zhang, S. Liras, D. A. Price, A. M. Mathiowetz, M. P. Jacobson, and R. S. Lokey. “On-resin N-methylation of cyclic peptides for discovery of orally bioavailable scaffolds”, Nature Chemical Biology, 7 (2011) 810-817.  PMC3210067.  [Discussed in SciBX 4 (2011).]  F1000

45.

N. Huang, C. Kalyanaraman, K. Bernacki, and M. P. Jacobson.  “Molecular Mechanics Methods for Predicting Protein-Ligand Binding” (invited feature article), Physical Chemistry Chemical Physics, 8 (2006) 5166–5177.  [PCCP “hot paper”; top downloaded papers in 2006.]  Online

39.

W. Sherman, T. Day, M. P. Jacobson, R. A. Friesner, and R. Farid. “Novel Procedure for Modeling Ligand/Receptor Induced Fit Effects”, Journal of Medicinal Chemistry, 49 (2006) 534–553.  [#3 most cited article in J Med Chem in 2006]  Online

38.

N. Huang, C. Kalyanaraman, J. J. Irwin, and M. P. Jacobson.  “Physics-Based Scoring of Protein-Ligand Complexes:  Enrichment of Known Inhibitors in Large-Scale Virtual Screening”, Journal of Chemical Information and Modeling, 46 (2006) 243–253.  Online

35.

K. Bernacki, C. Kalyanaraman, and M. P. Jacobson.  “Virtual ligand Screening against E. coli Dihydrofolate Reductase:  Improving Docking Enrichment Using Physics-Based Methods” (invited paper), Journal of Biomolecular Screening, 10 (2005) 675–681.  Online