Detalhe da pesquisa
1.
6-Azaspiro[2.5]octanes as small molecule agonists of the human glucagon-like peptide-1 receptor.
Bioorg Med Chem Lett
; 94: 129454, 2023 10 01.
Artigo
em Inglês
| MEDLINE | ID: mdl-37591316
2.
TorsionNet: A Deep Neural Network to Rapidly Predict Small-Molecule Torsional Energy Profiles with the Accuracy of Quantum Mechanics.
J Chem Inf Model
; 62(4): 785-800, 2022 02 28.
Artigo
em Inglês
| MEDLINE | ID: mdl-35119861
3.
Are 2D fingerprints still valuable for drug discovery?
Phys Chem Chem Phys
; 22(16): 8373-8390, 2020 Apr 29.
Artigo
em Inglês
| MEDLINE | ID: mdl-32266895
4.
Comprehensive Assessment of Torsional Strain in Crystal Structures of Small Molecules and Protein-Ligand Complexes using ab Initio Calculations.
J Chem Inf Model
; 59(10): 4195-4208, 2019 10 28.
Artigo
em Inglês
| MEDLINE | ID: mdl-31573196
5.
Comparative pharmacokinetic profile of cyclosporine (CsA) with a decapeptide and a linear analogue.
Org Biomol Chem
; 15(12): 2501-2506, 2017 Mar 28.
Artigo
em Inglês
| MEDLINE | ID: mdl-28266673
6.
A potentiator of orthosteric ligand activity at GLP-1R acts via covalent modification.
Nat Chem Biol
; 10(8): 629-31, 2014 Aug.
Artigo
em Inglês
| MEDLINE | ID: mdl-24997604
7.
Discovery of spirocyclic-diamine inhibitors of mammalian acetyl CoA-carboxylase.
Bioorg Med Chem Lett
; 25(22): 5352-6, 2015 Nov 15.
Artigo
em Inglês
| MEDLINE | ID: mdl-26411795
8.
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 Calculation.
J Chem Theory Comput
; 20(2): 799-818, 2024 Jan 23.
Artigo
em Inglês
| MEDLINE | ID: mdl-38157475
9.
On-resin N-methylation of cyclic peptides for discovery of orally bioavailable scaffolds.
Nat Chem Biol
; 7(11): 810-7, 2011 Sep 25.
Artigo
em Inglês
| MEDLINE | ID: mdl-21946276
10.
Broadening the Scope of Binding Free Energy Calculations Using a Separated Topologies Approach.
J Chem Theory Comput
; 19(15): 5058-5076, 2023 Aug 08.
Artigo
em Inglês
| MEDLINE | ID: mdl-37487138
11.
Biaryl-bridged macrocyclic peptides: conformational constraint via carbogenic fusion of natural amino acid side chains.
J Org Chem
; 77(7): 3099-114, 2012 Apr 06.
Artigo
em Inglês
| MEDLINE | ID: mdl-22352804
12.
Use of 3D properties to characterize beyond rule-of-5 property space for passive permeation.
J Chem Inf Model
; 52(4): 882-90, 2012 Apr 23.
Artigo
em Inglês
| MEDLINE | ID: mdl-22394163
13.
Exploring aromatic chemical space with NEAT: novel and electronically equivalent aromatic template.
J Chem Inf Model
; 52(5): 1114-23, 2012 May 25.
Artigo
em Inglês
| MEDLINE | ID: mdl-22486394
14.
A Small-Molecule Oral Agonist of the Human Glucagon-like Peptide-1 Receptor.
J Med Chem
; 65(12): 8208-8226, 2022 06 23.
Artigo
em Inglês
| MEDLINE | ID: mdl-35647711
15.
Addressing limitations with the MM-GB/SA scoring procedure using the WaterMap method and free energy perturbation calculations.
J Chem Inf Model
; 50(4): 547-59, 2010 Apr 26.
Artigo
em Inglês
| MEDLINE | ID: mdl-20235592
16.
Design Principles for Intestinal Permeability of Cyclic Peptides.
Methods Mol Biol
; 2001: 1-15, 2019.
Artigo
em Inglês
| MEDLINE | ID: mdl-31134564
17.
Nonclassical Size Dependence of Permeation Defines Bounds for Passive Adsorption of Large Drug Molecules.
J Med Chem
; 60(5): 1665-1672, 2017 03 09.
Artigo
em Inglês
| MEDLINE | ID: mdl-28059508
18.
Discovery of Potent and Orally Bioavailable Macrocyclic Peptide-Peptoid Hybrid CXCR7 Modulators.
J Med Chem
; 60(23): 9653-9663, 2017 12 14.
Artigo
em Inglês
| MEDLINE | ID: mdl-29045152
19.
Probing the Physicochemical Boundaries of Cell Permeability and Oral Bioavailability in Lipophilic Macrocycles Inspired by Natural Products.
J Med Chem
; 58(11): 4581-9, 2015 Jun 11.
Artigo
em Inglês
| MEDLINE | ID: mdl-25950816
20.
Discovery of an in Vivo Tool to Establish Proof-of-Concept for MAP4K4-Based Antidiabetic Treatment.
ACS Med Chem Lett
; 6(11): 1128-33, 2015 Nov 12.
Artigo
em Inglês
| MEDLINE | ID: mdl-26617966