Detalhe da pesquisa
1.
Mixed, nonclassical behavior in a classic allosteric protein.
Proc Natl Acad Sci U S A
; 120(38): e2308338120, 2023 09 19.
Artigo
Inglês
| MEDLINE | ID: mdl-37695919
2.
BigBind: Learning from Nonstructural Data for Structure-Based Virtual Screening.
J Chem Inf Model
; 64(7): 2488-2495, 2024 Apr 08.
Artigo
Inglês
| MEDLINE | ID: mdl-38113513
3.
STOPLIGHT: A Hit Scoring Calculator.
J Chem Inf Model
; 64(11): 4387-4391, 2024 Jun 10.
Artigo
Inglês
| MEDLINE | ID: mdl-38768560
4.
Accurate ligand-protein docking in CASP15 using the ClusPro LigTBM server.
Proteins
; 91(12): 1822-1828, 2023 Dec.
Artigo
Inglês
| MEDLINE | ID: mdl-37697630
5.
Tyrosinase-Catalyzed Peptide Macrocyclization for mRNA Display.
J Am Chem Soc
; 145(19): 10445-10450, 2023 05 17.
Artigo
Inglês
| MEDLINE | ID: mdl-37155687
6.
Mapping co-regulatory interactions among ligand-binding sites in ryanodine receptor 1.
Proteins
; 90(2): 385-394, 2022 02.
Artigo
Inglês
| MEDLINE | ID: mdl-34455637
7.
Integrated approach to elucidate metal-implant related adverse outcome pathways.
Regul Toxicol Pharmacol
; 136: 105277, 2022 Dec.
Artigo
Inglês
| MEDLINE | ID: mdl-36288772
8.
Structure of prion ß-oligomers as determined by short-distance crosslinking constraint-guided discrete molecular dynamics simulations.
Proteomics
; 21(21-22): e2000298, 2021 11.
Artigo
Inglês
| MEDLINE | ID: mdl-34482645
9.
Conformational ensemble of native α-synuclein in solution as determined by short-distance crosslinking constraint-guided discrete molecular dynamics simulations.
PLoS Comput Biol
; 15(3): e1006859, 2019 03.
Artigo
Inglês
| MEDLINE | ID: mdl-30917118
10.
Inter-Active Site Communication Mediated by the Dimer Interface ß-Sheet in the Half-the-Sites Enzyme, Thymidylate Synthase.
Biochemistry
; 58(30): 3302-3313, 2019 07 30.
Artigo
Inglês
| MEDLINE | ID: mdl-31283187
11.
Mapping allosteric linkage to channel gating by extracellular domains in the human epithelial sodium channel.
J Biol Chem
; 293(10): 3675-3684, 2018 03 09.
Artigo
Inglês
| MEDLINE | ID: mdl-29358325
12.
High-speed atomic force microscopy reveals structural dynamics of α-synuclein monomers and dimers.
J Chem Phys
; 148(12): 123322, 2018 Mar 28.
Artigo
Inglês
| MEDLINE | ID: mdl-29604892
13.
HIt Discovery using docking ENriched by GEnerative Modeling (HIDDEN GEM): A novel computational workflow for accelerated virtual screening of ultra-large chemical libraries.
Mol Inform
; 43(1): e202300207, 2024 Jan.
Artigo
Inglês
| MEDLINE | ID: mdl-37802967
14.
An Improved Metric and Benchmark for Assessing the Performance of Virtual Screening Models.
ArXiv
; 2024 Mar 15.
Artigo
Inglês
| MEDLINE | ID: mdl-38560736
15.
Utilizing Low-Dimensional Molecular Embeddings for Rapid Chemical Similarity Search.
Adv Inf Retr
; 14609: 34-49, 2024 Mar.
Artigo
Inglês
| MEDLINE | ID: mdl-38585224
16.
Synthesis of 5-Benzylamino and 5-Alkylamino-Substituted Pyrimido[4,5-c]quinoline Derivatives as CSNK2A Inhibitors with Antiviral Activity.
Pharmaceuticals (Basel)
; 17(3)2024 Feb 27.
Artigo
Inglês
| MEDLINE | ID: mdl-38543092
17.
Pharmacokinetics Profiler (PhaKinPro): Model Development, Validation, and Implementation as a Web Tool for Triaging Compounds with Undesired Pharmacokinetics Profiles.
J Med Chem
; 67(8): 6508-6518, 2024 Apr 25.
Artigo
Inglês
| MEDLINE | ID: mdl-38568752
18.
PLANTAIN: Diffusion-inspired Pose Score Minimization for Fast and Accurate Molecular Docking.
ArXiv
; 2023 Jul 26.
Artigo
Inglês
| MEDLINE | ID: mdl-37547658
19.
Conserved coronavirus proteins as targets of broad-spectrum antivirals.
Antiviral Res
; 204: 105360, 2022 08.
Artigo
Inglês
| MEDLINE | ID: mdl-35691424
20.
Learning from history: do not flatten the curve of antiviral research!
Drug Discov Today
; 25(9): 1604-1613, 2020 09.
Artigo
Inglês
| MEDLINE | ID: mdl-32679173