Detalhe da pesquisa
1.
Active Learning Approach for Guiding Site-of-Metabolism Measurement and Annotation.
J Chem Inf Model
; 64(2): 348-358, 2024 Jan 22.
Artigo
Inglês
| MEDLINE | ID: mdl-38170877
2.
High-Quality Conformer Generation with CONFORGE: Algorithm and Performance Assessment.
J Chem Inf Model
; 63(17): 5549-5570, 2023 09 11.
Artigo
Inglês
| MEDLINE | ID: mdl-37624145
3.
Apo2ph4: A Versatile Workflow for the Generation of Receptor-based Pharmacophore Models for Virtual Screening.
J Chem Inf Model
; 63(1): 101-110, 2023 01 09.
Artigo
Inglês
| MEDLINE | ID: mdl-36526584
4.
Identification of Promising Sulfonamide Chalcones as Inhibitors of SARS-CoV-2 3CLpro through Structure-Based Virtual Screening and Experimental Approaches.
J Chem Inf Model
; 63(16): 5244-5258, 2023 08 28.
Artigo
Inglês
| MEDLINE | ID: mdl-37581276
5.
GABAA receptor-mediated seizure liabilities: a mixed-methods screening approach.
Cell Biol Toxicol
; 39(6): 2793-2819, 2023 12.
Artigo
Inglês
| MEDLINE | ID: mdl-37093397
6.
Pharmacokinetics of Novel Dopamine Transporter Inhibitor CE-123 and Modafinil with a Focus on Central Nervous System Distribution.
Int J Mol Sci
; 24(23)2023 Nov 29.
Artigo
Inglês
| MEDLINE | ID: mdl-38069277
7.
Reinstatement of synaptic plasticity in the aging brain through specific dopamine transporter inhibition.
Mol Psychiatry
; 26(12): 7076-7090, 2021 12.
Artigo
Inglês
| MEDLINE | ID: mdl-34244620
8.
In Silico and In Vitro Approach to Assess Direct Allosteric AMPK Activators from Nature.
Planta Med
; 88(9-10): 794-804, 2022 Aug.
Artigo
Inglês
| MEDLINE | ID: mdl-35915889
9.
Novel Class of Proteasome Inhibitors: In Silico and In Vitro Evaluation of Diverse Chloro(trifluoromethyl)aziridines.
Int J Mol Sci
; 23(20)2022 Oct 15.
Artigo
Inglês
| MEDLINE | ID: mdl-36293216
10.
Synthesis, Biological Evaluation, and Docking Studies of Antagonistic Hydroxylated Arecaidine Esters Targeting mAChRs.
Molecules
; 27(10)2022 May 16.
Artigo
Inglês
| MEDLINE | ID: mdl-35630651
11.
Structural Insights into the Mechanisms of Action of Functionally Distinct Classes of Chikungunya Virus Nonstructural Protein 1 Inhibitors.
Antimicrob Agents Chemother
; 65(7): e0256620, 2021 06 17.
Artigo
Inglês
| MEDLINE | ID: mdl-33875421
12.
Support Vector Machine as a Supervised Learning for the Prioritization of Novel Potential SARS-CoV-2 Main Protease Inhibitors.
Int J Mol Sci
; 22(14)2021 Jul 19.
Artigo
Inglês
| MEDLINE | ID: mdl-34299333
13.
In Silico Identification of Potential Druggable Binding Sites on CIN85 SH3 Domain.
Int J Mol Sci
; 22(2)2021 Jan 07.
Artigo
Inglês
| MEDLINE | ID: mdl-33430321
14.
Greedy 3-Point Search (G3PS)-A Novel Algorithm for Pharmacophore Alignment.
Molecules
; 26(23)2021 Nov 27.
Artigo
Inglês
| MEDLINE | ID: mdl-34885781
15.
Improved Lipophilicity and Aqueous Solubility Prediction with Composite Graph Neural Networks.
Molecules
; 26(20)2021 Oct 13.
Artigo
Inglês
| MEDLINE | ID: mdl-34684766
16.
Consecutive and Selective Double Methylene Insertion of Lithium Carbenoids to Isothiocyanates: A Direct Assembly of Four-Membered Sulfur-Containing Cycles.
Angew Chem Int Ed Engl
; 60(47): 24854-24858, 2021 Nov 15.
Artigo
Inglês
| MEDLINE | ID: mdl-34534400
17.
Novel Class of Chikungunya Virus Small Molecule Inhibitors That Targets the Viral Capping Machinery.
Antimicrob Agents Chemother
; 64(7)2020 06 23.
Artigo
Inglês
| MEDLINE | ID: mdl-32340991
18.
A-ring and E-ring modifications of the cytotoxic alkaloid Luotonin A: Synthesis, computational and biological studies.
Bioorg Med Chem
; 28(9): 115443, 2020 05 01.
Artigo
Inglês
| MEDLINE | ID: mdl-32201190
19.
A compact review of molecular property prediction with graph neural networks.
Drug Discov Today Technol
; 37: 1-12, 2020 Dec.
Artigo
Inglês
| MEDLINE | ID: mdl-34895648
20.
A Novel Series of [1,2,4]Triazolo[4,3-a]Pyridine Sulfonamides as Potential Antimalarial Agents: In Silico Studies, Synthesis and In Vitro Evaluation.
Molecules
; 25(19)2020 Sep 30.
Artigo
Inglês
| MEDLINE | ID: mdl-33007887