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
Tag Archives: Membrane permeability
144.
S. S. Leung, D. Sindhikara, M. P. Jacobson. “Simple Predictive Models of Passive Membrane Permeability Incorporating Size-Dependent Membrane-Water Partition”, J. Chem. Inf. Model., 56 (2016) 924-949. Pubmed
141.
C. L. Ahlbach, K. W. Lexa, A. T. Bockus, V. Chen, P. Crews, M. P. Jacobson, and R. S. Lokey. “Beyond cyclosporine A: conformation-dependent passive membrane permeabilities of cyclic peptide natural products”, Future Medicinal Chemistry, 7 (2015) 2121-2130. Pubmed
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
134.
129.
A. M. Mathiowetz, S. S. F. Leung, and M. P. Jacobson. “Optimizing the permeability and oral bioavailability of macrocycles”, in Macrocycles in Drug Discovery (2015), 367-397.
109.
M. Spreafico and M. P. Jacobson. “In silico prediction of brain exposure: drug free fraction, unbound brain to plasma concentration ratio and equilibrium half-life”, Current Topics in Medicinal Chemistry, 13 (2013) 813-820. Online PMC4005893
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
101.
E. Dolghih and M. P. Jacobson. “Predicting efflux ratios and blood-brain barrier penetration from chemical structure: combining passive permeability with active efflux by P-glycoprotein”, ACS Chemical Neuroscience, 4 (2013) 361-367. Online PMC3582291
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
98.
S. S. F. Leung, J. Mijalkovic, K. Borrelli, and M. P. Jacobson. “Testing Physical Models of Passive Membrane Permeation”, Journal of Chemical Information and Modeling, 52 (2012) 1621-1636. Online PMC3383340
95.
S. B. Rafi, B. R. Hearn, P. Vedantham, M. P. Jacobson, and A. R. Renslo. “Predicting and improving the membrane permeability of peptidic small molecules”, Journal of Medicinal Chemistry, 55 (2012) 3163-3169. [Discussed in SciBX 5 (2012).] Online PMC3325274
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
85.
E. Dolghih, C. Bryant, A. R. Renslo, and M. P. Jacobson. “Predicting binding to P-glycoprotein by flexible receptor docking”, PLoS Computational Biology, 7 (2011) e1002083. PMC3121697
53.
C. Kalyanaraman and M. P. Jacobson. “An atomistic model of passive membrane permeability: Application to a series of FDA approved drugs”, Journal of Computer-Aided Molecular Design, 21 (2007) 675–679. Online
46.
T. Rezai, J. E. Bock, M. Vong, C. Kalyanaraman, R. S. Lokey, and M. P. Jacobson. “Conformational Flexibility, Internal Hydrogen Bonding, and Passive Membrane Permeability: Successful In Silico Prediction of the Relative Permeabilities of Cyclic Peptides”, JACS, 128 (2006) 14073–14080. Online
41.
T. Rezai, B. Yu, G. L. Millhauser, M. P. Jacobson, and R. S. Lokey. “Testing the conformational hypothesis of passive membrane permeability using synthetic cyclic peptide diastereomers”, JACS, 128 (2006) 2510–2511. Online
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