Detalhe da pesquisa
1.
Turning high-throughput structural biology into predictive inhibitor design.
Proc Natl Acad Sci U S A
; 120(11): e2214168120, 2023 03 14.
Artigo
em Inglês
| MEDLINE | ID: mdl-36877844
2.
Iterative computational design and crystallographic screening identifies potent inhibitors targeting the Nsp3 macrodomain of SARS-CoV-2.
Proc Natl Acad Sci U S A
; 120(2): e2212931120, 2023 01 10.
Artigo
em Inglês
| MEDLINE | ID: mdl-36598939
3.
Allosteric regulation and crystallographic fragment screening of SARS-CoV-2 NSP15 endoribonuclease.
Nucleic Acids Res
; 51(10): 5255-5270, 2023 06 09.
Artigo
em Inglês
| MEDLINE | ID: mdl-37115000
4.
Fragment Merging Using a Graph Database Samples Different Catalogue Space than Similarity Search.
J Chem Inf Model
; 63(11): 3423-3437, 2023 06 12.
Artigo
em Inglês
| MEDLINE | ID: mdl-37229647
5.
A Small Step Toward Generalizability: Training a Machine Learning Scoring Function for Structure-Based Virtual Screening.
J Chem Inf Model
; 63(10): 2960-2974, 2023 05 22.
Artigo
em Inglês
| MEDLINE | ID: mdl-37166179
6.
RHO to the DOCK for GDP disembarking: Structural insights into the DOCK GTPase nucleotide exchange factors.
J Biol Chem
; 296: 100521, 2021.
Artigo
em Inglês
| MEDLINE | ID: mdl-33684443
7.
Fragment Hotspot Mapping to Identify Selectivity-Determining Regions between Related Proteins.
J Chem Inf Model
; 62(2): 284-294, 2022 01 24.
Artigo
em Inglês
| MEDLINE | ID: mdl-35020376
8.
SAMPL7 protein-ligand challenge: A community-wide evaluation of computational methods against fragment screening and pose-prediction.
J Comput Aided Mol Des
; 36(4): 291-311, 2022 04.
Artigo
em Inglês
| MEDLINE | ID: mdl-35426591
9.
A white-knuckle ride of open COVID drug discovery.
Nature
; 594(7863): 330-332, 2021 06.
Artigo
em Inglês
| MEDLINE | ID: mdl-34127864
10.
Crystallographic approach to fragment-based hit discovery against Schistosoma mansoni purine nucleoside phosphorylase.
Biochem J
; 478(19): 3655-3670, 2021 10 15.
Artigo
em Inglês
| MEDLINE | ID: mdl-34529035
11.
Data Set Augmentation Allows Deep Learning-Based Virtual Screening to Better Generalize to Unseen Target Classes and Highlight Important Binding Interactions.
J Chem Inf Model
; 60(8): 3722-3730, 2020 08 24.
Artigo
em Inglês
| MEDLINE | ID: mdl-32701288
12.
Ribosomal oxygenases are structurally conserved from prokaryotes to humans.
Nature
; 510(7505): 422-426, 2014 Jun 19.
Artigo
em Inglês
| MEDLINE | ID: mdl-24814345
13.
Targeting the Small GTPase Superfamily through Their Regulatory Proteins.
Angew Chem Int Ed Engl
; 59(16): 6342-6366, 2020 04 16.
Artigo
em Inglês
| MEDLINE | ID: mdl-30869179
14.
An allosteric binding site of the α7 nicotinic acetylcholine receptor revealed in a humanized acetylcholine-binding protein.
J Biol Chem
; 293(7): 2534-2545, 2018 02 16.
Artigo
em Inglês
| MEDLINE | ID: mdl-29237730
15.
Rapid Covalent-Probe Discovery by Electrophile-Fragment Screening.
J Am Chem Soc
; 141(22): 8951-8968, 2019 06 05.
Artigo
em Inglês
| MEDLINE | ID: mdl-31060360
16.
Construction of a Shape-Diverse Fragment Set: Design, Synthesis and Screen against Aurora-A Kinase.
Chemistry
; 25(27): 6831-6839, 2019 May 10.
Artigo
em Inglês
| MEDLINE | ID: mdl-31026091
17.
Structure-guided fragment-based drug discovery at the synchrotron: screening binding sites and correlations with hotspot mapping.
Philos Trans A Math Phys Eng Sci
; 377(2147): 20180422, 2019 Jun 17.
Artigo
em Inglês
| MEDLINE | ID: mdl-31030650
18.
Structure activity relationship studies on rhodanines and derived enethiol inhibitors of metallo-ß-lactamases.
Bioorg Med Chem
; 26(11): 2928-2936, 2018 07 15.
Artigo
em Inglês
| MEDLINE | ID: mdl-29655609
19.
Structure and inhibitor specificity of the PCTAIRE-family kinase CDK16.
Biochem J
; 474(5): 699-713, 2017 02 20.
Artigo
em Inglês
| MEDLINE | ID: mdl-28057719
20.
Human RECQ1 helicase-driven DNA unwinding, annealing, and branch migration: insights from DNA complex structures.
Proc Natl Acad Sci U S A
; 112(14): 4286-91, 2015 Apr 07.
Artigo
em Inglês
| MEDLINE | ID: mdl-25831490