Nonclassical Size Dependence of Permeation Defines Bounds for Passive Adsorption of Large Drug Molecules von Pye, Cameron R, Hewitt, William M, Schwochert, Joshua, Haddad, Terra D, Townsend, Chad E, Etienne, Lyns, Lao, Yongtong, Limberakis, Chris, Furukawa, Akihiro, Mathiowetz, Alan M, Price, David A, Liras, Spiros, Lokey, R. Scott

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On-resin N-methylation of cyclic peptides for discovery of orally bioavailable scaffolds von White, Tina R, Renzelman, Chad M, Rand, Arthur C, Rezai, Taha, McEwen, Cayla M, Gelev, Vladimir M, Turner, Rushia A, Linington, Roger G, Leung, Siegfried S F, Kalgutkar, Amit S, Bauman, Jonathan N, Zhang, Yizhong, Liras, Spiros, Price, David A, Mathiowetz, Alan M, Jacobson, Matthew P, Lokey, R Scott

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Probing the Physicochemical Boundaries of Cell Permeability and Oral Bioavailability in Lipophilic Macrocycles Inspired by Natural Products von Bockus, Andrew T, Lexa, Katrina W, Pye, Cameron R, Kalgutkar, Amit S, Gardner, Jarret W, Hund, Kathryn C. R, Hewitt, William M, Schwochert, Joshua A, Glassey, Emerson, Price, David A, Mathiowetz, Alan M, Liras, Spiros, Jacobson, Matthew P, Lokey, R. Scott

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Discovery of Potent and Orally Bioavailable Macrocyclic Peptide–Peptoid Hybrid CXCR7 Modulators von Boehm, Markus, Beaumont, Kevin, Jones, Rhys, Kalgutkar, Amit S., Zhang, Liying, Atkinson, Karen, Bai, Guoyun, Brown, Janice A., Eng, Heather, Goetz, Gilles H., Holder, Brian R., Khunte, Bhagyashree, Lazzaro, Sarah, Limberakis, Chris, Ryu, Sangwoo, Shapiro, Michael J., Tylaska, Laurie, Yan, Jiangli, Turner, Rushia, Leung, Siegfried S. F., Ramaseshan, Mahesh, Price, David A., Liras, Spiros, Jacobson, Matthew P., Earp, David J., Lokey, R. Scott, Mathiowetz, Alan M., Menhaji-Klotz, Elnaz

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Peptide to Peptoid Substitutions Increase Cell Permeability in Cyclic Hexapeptides von Schwochert, Joshua, Turner, Rushia, Thang, Melissa, Berkeley, Ray F, Ponkey, Alexandra R, Rodriguez, Kelsie M, Leung, Siegfried S F, Khunte, Bhagyashree, Goetz, Gilles, Limberakis, Chris, Kalgutkar, Amit S, Eng, Heather, Shapiro, Michael J, Mathiowetz, Alan M, Price, David A, Liras, Spiros, Jacobson, Matthew P, Lokey, R. Scott

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Use of 3D Properties to Characterize Beyond Rule-of-5 Property Space for Passive Permeation von Guimarães, Cristiano R. W, Mathiowetz, Alan M, Shalaeva, Marina, Goetz, Gilles, Liras, Spiros

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A potentiator of orthosteric ligand activity at GLP-1R acts via covalent modification von Nolte, Whitney M, Fortin, Jean-Philippe, Stevens, Benjamin D, Aspnes, Gary E, Griffith, David A, Hoth, Lise R, Ruggeri, Roger B, Mathiowetz, Alan M, Limberakis, Chris, Hepworth, David, Carpino, Philip A

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Translational Diffusion of Cyclic Peptides Measured Using Pulsed-Field Gradient NMR von Wang, Conan K, Northfield, Susan E, Swedberg, Joakim E, Harvey, Peta J, Mathiowetz, Alan M, Price, David A, Liras, Spiros, Craik, David J

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Design Principles for Intestinal Permeability of Cyclic Peptides von Mathiowetz, Alan M.

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Are 2D fingerprints still valuable for drug discovery? von Gao, Kaifu, Nguyen, Duc Duy, Sresht, Vishnu, Mathiowetz, Alan M, Tu, Meihua, Wei, Guo-Wei

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Optimizing PK properties of cyclic peptides: the effect of side chain substitutions on permeability and clearance() von Rand, Arthur C, Leung, Siegfried S F, Eng, Heather, Rotter, Charles J, Sharma, Raman, Kalgutkar, Amit S, Zhang, Yizhong, Varma, Manthena V, Farley, Kathleen A, Khunte, Bhagyashree, Limberakis, Chris, Price, David A, Liras, Spiros, Mathiowetz, Alan M, Jacobson, Matthew P, Lokey, R Scott

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TorsionNet: A Deep Neural Network to Rapidly Predict Small-Molecule Torsional Energy Profiles with the Accuracy of Quantum Mechanics von Rai, Brajesh K, Sresht, Vishnu, Yang, Qingyi, Unwalla, Ray, Tu, Meihua, Mathiowetz, Alan M, Bakken, Gregory A

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Comprehensive Assessment of Torsional Strain in Crystal Structures of Small Molecules and Protein–Ligand Complexes using ab Initio Calculations von Rai, Brajesh K, Sresht, Vishnu, Yang, Qingyi, Unwalla, Ray, Tu, Meihua, Mathiowetz, Alan M, Bakken, Gregory A

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A Small-Molecule Oral Agonist of the Human Glucagon-like Peptide‑1 Receptor von Griffith, David A., Edmonds, David J., Fortin, Jean-Philippe, Kalgutkar, Amit S., Kuzmiski, J. Brent, Loria, Paula M., Saxena, Aditi R., Bagley, Scott W., Buckeridge, Clare, Curto, John M., Derksen, David R., Dias, João M., Griffor, Matthew C., Han, Seungil, Jackson, V. Margaret, Landis, Margaret S., Lettiere, Daniel, Limberakis, Chris, Liu, Yuhang, Mathiowetz, Alan M., Patel, Jayesh C., Piotrowski, David W., Price, David A., Ruggeri, Roger B., Tess, David A.

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Broadening the Scope of Binding Free Energy Calculations Using a Separated Topologies Approach von Baumann, Hannah M., Dybeck, Eric, McClendon, Christopher L., Pickard, Frank C., Gapsys, Vytautas, Pérez-Benito, Laura, Hahn, David F., Tresadern, Gary, Mathiowetz, Alan M., Mobley, David L.

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Development and Comprehensive Benchmark of a High-Quality AMBER-Consistent Small Molecule Force Field with Broad Chemical Space Coverage for Molecular Modeling and Free Energy Calc... von Xue, Bai, Yang, Qingyi, Zhang, Qiaochu, Wan, Xiao, Fang, Dong, Lin, Xiaolu, Sun, Guangxu, Gobbo, Gianpaolo, Cao, Fenglei, Mathiowetz, Alan M., Burke, Benjamin J., Kumpf, Robert A., Rai, Brajesh K., Wood, Geoffrey P. F., Pickard, Frank C., Wang, Junmei, Zhang, Peiyu, Ma, Jian, Jiang, Yide Alan, Wen, Shuhao, Hou, Xinjun, Zou, Junjie, Yang, Mingjun

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6-Azaspiro[2.5]octanes as small molecule agonists of the human glucagon-like peptide-1 receptor von Aspnes, Gary E., Bagley, Scott W., Coffey, Steven B., Conn, Edward L., Curto, John M., Edmonds, David J., Genovino, Julien, Griffith, David A., Ingle, Gajendra, Jiao, Wenhua, Limberakis, Chris, Mathiowetz, Alan M., Piotrowski, David W., Rose, Colin R., Ruggeri, Roger B., Wei, Liuqing

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Decreasing the Rate of Metabolic Ketone Reduction in the Discovery of a Clinical Acetyl-CoA Carboxylase Inhibitor for the Treatment of Diabetes von Griffith, David A, Kung, Daniel W, Esler, William P, Amor, Paul A, Bagley, Scott W, Beysen, Carine, Carvajal-Gonzalez, Santos, Doran, Shawn D, Limberakis, Chris, Mathiowetz, Alan M, McPherson, Kirk, Price, David A, Ravussin, Eric, Sonnenberg, Gabriele E, Southers, James A, Sweet, Laurel J, Turner, Scott M, Vajdos, Felix F

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Biaryl-Bridged Macrocyclic Peptides: Conformational Constraint via Carbogenic Fusion of Natural Amino Acid Side Chains von Meyer, Falco-Magnus, Collins, James C, Borin, Brendan, Bradow, James, Liras, Spiros, Limberakis, Chris, Mathiowetz, Alan M, Philippe, Laurence, Price, David, Song, Kun, James, Keith

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Comparative pharmacokinetic profile of cyclosporine (CsA) with a decapeptide and a linear analogue von Price, David A, Eng, Heather, Farley, Kathleen A, Goetz, Gilles H, Huang, Yong, Jiao, Zhaodong, Kalgutkar, Amit S, Kablaoui, Natasha M, Khunte, Bhagyashree, Liras, Spiros, Limberakis, Chris, Mathiowetz, Alan M, Ruggeri, Roger B, Quan, Jun-Min, Yang, Zhen

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