Zobrazeno 1 - 10
of 48
pro vyhledávání: '"Alan M. Mathiowetz"'
Autor:
Brajesh K. Rai, Vishnu Sresht, Qingyi Yang, Ray Unwalla, Meihua Tu, Alan M. Mathiowetz, Gregory A. Bakken
Publikováno v:
Journal of Chemical Information and Modeling. 62:785-800
Fast and accurate assessment of small-molecule dihedral energetics is crucial for molecular design and optimization in medicinal chemistry. Yet, accurate prediction of torsion energy profiles remains challenging as the current molecular mechanics (MM
Autor:
David A. Griffith, David J. Edmonds, Jean-Philippe Fortin, Amit S. Kalgutkar, J. Brent Kuzmiski, Paula M. Loria, Aditi R. Saxena, Scott W. Bagley, Clare Buckeridge, John M. Curto, David R. Derksen, João M. Dias, Matthew C. Griffor, Seungil Han, V. Margaret Jackson, Margaret S. Landis, Daniel Lettiere, Chris Limberakis, Yuhang Liu, Alan M. Mathiowetz, Jayesh C. Patel, David W. Piotrowski, David A. Price, Roger B. Ruggeri, David A. Tess
Publikováno v:
Journal of medicinal chemistry. 65(12)
Peptide agonists of the glucagon-like peptide-1 receptor (GLP-1R) have revolutionized diabetes therapy, but their use has been limited because they require injection. Herein, we describe the discovery of the orally bioavailable, small-molecule, GLP-1
Autor:
Meihua Tu, Alan M. Mathiowetz, Qingyi Yang, Gregory A. Bakken, Vishnu Sresht, Rayomond J. Unwalla, Brajesh K. Rai
TorsionNet: A Deep Neural Network to Rapidly Predict Small Molecule Torsion Energy Profiles with the Accuracy of Quantum Mechanics Brajesh K. Rai*,1, Vishnu Sresht1, Qingyi Yang2, Ray Unwalla2, Meihua Tu2, Alan M. Mathiowetz2, and Gregory A. Bakken3
Externí odkaz:
https://explore.openaire.eu/search/publication?articleId=doi_dedup___::23b7ee673abd4b89ef76942ba7d2dfef
https://doi.org/10.26434/chemrxiv.13483185.v1
https://doi.org/10.26434/chemrxiv.13483185.v1
Autor:
J. Brent Kuzmiski, João M. Dias, Seungil Han, Chris Limberakis, David Price, David J. Edmonds, John M. Curto, Amit S. Kalgutkar, Daniel J. Lettiere, David A. Tess, Clare Buckeridge, Matthew C. Griffor, David R. Derksen, Alan M. Mathiowetz, Roger B. Ruggeri, Paula M. Loria, Aditi R. Saxena, Scott W. Bagley, Yuhang Liu, Margaret S. Landis, David W. Piotrowski, V. Margaret Jackson, David A. Griffith, Jean-Phillipe Fortin
Peptide agonists of the glucagon-like peptide-1 receptor (GLP-1R) have revolutionized diabetes therapy, but their use has been limited by the requirement for injection. Here we describe the first effective, orally bioavailable small molecule GLP-1R a
Externí odkaz:
https://explore.openaire.eu/search/publication?articleId=doi_________::064b771366df377937229b83ffb7a9bf
https://doi.org/10.1101/2020.09.29.319483
https://doi.org/10.1101/2020.09.29.319483
Publikováno v:
Phys Chem Chem Phys
Recently, molecular fingerprints extracted from three-dimensional (3D) structures using advanced mathematics, such as algebraic topology, differential geometry, and graph theory have been paired with efficient machine learning, especially deep learni
Externí odkaz:
https://explore.openaire.eu/search/publication?articleId=doi_dedup___::f9f75f70526d78154e25776ff311360f
http://arxiv.org/abs/1911.00930
http://arxiv.org/abs/1911.00930
Autor:
Brajesh K. Rai, Meihua Tu, Raymond J. Unwalla, Vishnu Sresht, Gregory A. Bakken, Alan M. Mathiowetz, Qingyi Yang
Publikováno v:
Journal of chemical information and modeling. 59(10)
The energetics of rotation around single bonds (torsions) is a key determinant of the three-dimensional shape that druglike molecules adopt in solution, the solid state, and in different biological environments, which in turn defines their unique phy
Autor:
Alan M. Mathiowetz, Cameron R. Pye, Spiros Liras, R. Scott Lokey, Akihiro Furukawa, Chad E. Townsend, Lyns Etienne, Yongtong Lao, Terra D. Haddad, Chris Limberakis, David Price, Joshua Schwochert, William M. Hewitt
Publikováno v:
Journal of Medicinal Chemistry. 60:1665-1672
Macrocyclic peptides are considered large enough to inhibit “undruggable” targets, but the design of passively cell-permeable molecules in this space remains a challenge due to the poorly understood role of molecular size on passive membrane perm
Autor:
Alan M, Mathiowetz
Publikováno v:
Methods in molecular biology (Clifton, N.J.). 2001
One of the most exciting facets of cyclic peptides is that they have the potential to be orally bioavailable, despite having physical properties well beyond the traditional "Rule-of-5" chemistry space (Lipinski et al., Adv Drug Deliv Rev. 23(1): 3-25
Autor:
Alan M. Mathiowetz
Publikováno v:
Methods in Molecular Biology ISBN: 9781493995035
One of the most exciting facets of cyclic peptides is that they have the potential to be orally bioavailable, despite having physical properties well beyond the traditional "Rule-of-5" chemistry space (Lipinski et al., Adv Drug Deliv Rev. 23(1): 3-25
Externí odkaz:
https://explore.openaire.eu/search/publication?articleId=doi_________::bfe70dedc928cf413425c0f34cd9bced
https://doi.org/10.1007/978-1-4939-9504-2_1
https://doi.org/10.1007/978-1-4939-9504-2_1
Autor:
Anthony Carlo, Matthew S. Dowling, Michael John Munchhof, Robert L. Dow, David Price, Aaron C. Smith, Donna N. Petersen, Athanasia Skoura, Christian Cortes, Allyn T. Londregan, Leonard Buckbinder, Jian Wang, Shenping Liu, Kristen Ford, Samit Kumar Bhattacharya, Paula M. Loria, David Hepworth, Cristiano Ruch Werneck Guimarães, Mark Ammirati, Alan M. Mathiowetz, Wenhua Jiao, Jennifer L. LaPerle, Scott W. Bagley, Ayman El-Kattan, Suvi T. M. Orr, Rebecca Conrad
Publikováno v:
ACS Medicinal Chemistry Letters. 6:1128-1133
Recent studies in adipose tissue, pancreas, muscle, and macrophages suggest that MAP4K4, a serine/threonine protein kinase may be a viable target for antidiabetic drugs. As part of the evaluation of MAP4K4 as a novel antidiabetic target, a tool compo