Detalhe da pesquisa
1.
Development of an improved inhibitor of Lats kinases to promote regeneration of mammalian organs.
Proc Natl Acad Sci U S A
; 119(28): e2206113119, 2022 07 12.
Artigo
Inglês
| MEDLINE | ID: mdl-35867764
2.
Using a Function-First "Scout Fragment"-Based Approach to Develop Allosteric Covalent Inhibitors of Conformationally Dynamic Helicase Mechanoenzymes.
J Am Chem Soc
; 146(1): 62-67, 2024 Jan 10.
Artigo
Inglês
| MEDLINE | ID: mdl-38134034
3.
Enhancing Hit Discovery in Virtual Screening through Absolute Protein-Ligand Binding Free-Energy Calculations.
J Chem Inf Model
; 63(10): 3171-3185, 2023 05 22.
Artigo
Inglês
| MEDLINE | ID: mdl-37167486
4.
Scaffold Hopping and Optimization of Small Molecule Soluble Adenyl Cyclase Inhibitors Led by Free Energy Perturbation.
J Chem Inf Model
; 63(9): 2828-2841, 2023 05 08.
Artigo
Inglês
| MEDLINE | ID: mdl-37060320
5.
International Union of Basic and Clinical Pharmacology. CVII. Structure and Pharmacology of the Apelin Receptor with a Recommendation that Elabela/Toddler Is a Second Endogenous Peptide Ligand.
Pharmacol Rev
; 71(4): 467-502, 2019 10.
Artigo
Inglês
| MEDLINE | ID: mdl-31492821
6.
Optimization of lead compounds into on-demand, nonhormonal contraceptives: leveraging a public-private drug discovery institute collaboration.
Biol Reprod
; 103(2): 176-182, 2020 08 04.
Artigo
Inglês
| MEDLINE | ID: mdl-32307523
7.
Identification of Optimal Ligand Growth Vectors Using an Alchemical Free-Energy Method.
J Chem Inf Model
; 60(11): 5580-5594, 2020 11 23.
Artigo
Inglês
| MEDLINE | ID: mdl-32810401
8.
Inhibition of 3-phosphoglycerate dehydrogenase (PHGDH) by indole amides abrogates de novo serine synthesis in cancer cells.
Bioorg Med Chem Lett
; 29(17): 2503-2510, 2019 09 01.
Artigo
Inglês
| MEDLINE | ID: mdl-31327531
9.
Computational Fluorine Scanning Using Free-Energy Perturbation.
J Chem Inf Model
; 59(6): 2776-2784, 2019 06 24.
Artigo
Inglês
| MEDLINE | ID: mdl-31046267
10.
Addition to "Scaffold Hopping and Optimization of Small Molecule Soluble Adenyl Cyclase Inhibitors Led by Free Energy Perturbation".
J Chem Inf Model
; 64(3): 1106, 2024 Feb 12.
Artigo
Inglês
| MEDLINE | ID: mdl-38258980
11.
Assimilating Radial Distribution Functions To Build Water Models with Improved Structural Properties.
J Chem Inf Model
; 58(9): 1766-1778, 2018 09 24.
Artigo
Inglês
| MEDLINE | ID: mdl-30113842
12.
On the accuracy of one- and two-particle solvation entropies.
J Chem Phys
; 146(19): 194111, 2017 May 21.
Artigo
Inglês
| MEDLINE | ID: mdl-28527450
13.
Studying the role of cooperative hydration in stabilizing folded protein states.
J Struct Biol
; 196(3): 394-406, 2016 12.
Artigo
Inglês
| MEDLINE | ID: mdl-27633532
14.
Quantifying the entropy of binding for water molecules in protein cavities by computing correlations.
Biophys J
; 108(4): 928-936, 2015 Feb 17.
Artigo
Inglês
| MEDLINE | ID: mdl-25692597
15.
Comparing distance metrics for rotation using the k-nearest neighbors algorithm for entropy estimation.
J Comput Chem
; 35(5): 377-85, 2014 Feb 15.
Artigo
Inglês
| MEDLINE | ID: mdl-24311273
16.
Next Generation Neuropeptide Y Receptor Small Molecule Agonists Inhibit Mosquito Biting Behavior.
bioRxiv
; 2024 Mar 05.
Artigo
Inglês
| MEDLINE | ID: mdl-38464241
17.
Lead Optimization of Small Molecule ENL YEATS Inhibitors to Enable In Vivo Studies: Discovery of TDI-11055.
ACS Med Chem Lett
; 15(4): 524-532, 2024 Apr 11.
Artigo
Inglês
| MEDLINE | ID: mdl-38628784
18.
Combining solvent thermodynamic profiles with functionality maps of the Hsp90 binding site to predict the displacement of water molecules.
J Chem Inf Model
; 53(10): 2571-86, 2013 Oct 28.
Artigo
Inglês
| MEDLINE | ID: mdl-24070451
19.
On-demand male contraception via acute inhibition of soluble adenylyl cyclase.
Nat Commun
; 14(1): 637, 2023 02 14.
Artigo
Inglês
| MEDLINE | ID: mdl-36788210
20.
Shape-Based Virtual Screening of a Billion-Compound Library Identifies Mycobacterial Lipoamide Dehydrogenase Inhibitors.
ACS Bio Med Chem Au
; 3(6): 507-515, 2023 Dec 20.
Artigo
Inglês
| MEDLINE | ID: mdl-38144256