Detalhe da pesquisa
1.
Streamlining Large Chemical Library Docking with Artificial Intelligence: the PyRMD2Dock Approach.
J Chem Inf Model
; 64(7): 2143-2149, 2024 Apr 08.
Artigo
em Inglês
| MEDLINE | ID: mdl-37552222
2.
PyRMD: A New Fully Automated AI-Powered Ligand-Based Virtual Screening Tool.
J Chem Inf Model
; 61(8): 3835-3845, 2021 08 23.
Artigo
em Inglês
| MEDLINE | ID: mdl-34270903
3.
FEPrepare: A Web-Based Tool for Automating the Setup of Relative Binding Free Energy Calculations.
J Chem Inf Model
; 61(9): 4131-4138, 2021 09 27.
Artigo
em Inglês
| MEDLINE | ID: mdl-34519200
4.
Lead Discovery of SARS-CoV-2 Main Protease Inhibitors through Covalent Docking-Based Virtual Screening.
J Chem Inf Model
; 61(4): 2062-2073, 2021 04 26.
Artigo
em Inglês
| MEDLINE | ID: mdl-33784094
5.
Identification of novel indole derivatives acting as inhibitors of the Keap1-Nrf2 interaction.
J Enzyme Inhib Med Chem
; 34(1): 1152-1157, 2019 Dec.
Artigo
em Inglês
| MEDLINE | ID: mdl-31179771
6.
Novel 2-substituted-benzimidazole-6-sulfonamides as carbonic anhydrase inhibitors: synthesis, biological evaluation against isoforms I, II, IX and XII and molecular docking studies.
J Enzyme Inhib Med Chem
; 34(1): 1697-1710, 2019 Dec.
Artigo
em Inglês
| MEDLINE | ID: mdl-31537132
7.
Discovery of the first dual G-triplex/G-quadruplex stabilizing compound: a new opportunity in the targeting of G-rich DNA structures?
Biochim Biophys Acta Gen Subj
; 1861(5 Pt B): 1271-1280, 2017 May.
Artigo
em Inglês
| MEDLINE | ID: mdl-27836755
8.
Development of novel dipeptide nitriles as inhibitors of rhodesain of Trypanosoma brucei rhodesiense.
Eur J Med Chem
; 236: 114328, 2022 Jun 05.
Artigo
em Inglês
| MEDLINE | ID: mdl-35385806
9.
Inhibition studies on carbonic anhydrase isoforms I, II, IV and IX with N-arylsubstituted secondary sulfonamides featuring a bicyclic tetrahydroindazole scaffold.
Eur J Med Chem
; 220: 113490, 2021 Aug 05.
Artigo
em Inglês
| MEDLINE | ID: mdl-33975138
10.
Structure-Activity Relationship Studies on Oxazolo[3,4-a]pyrazine Derivatives Leading to the Discovery of a Novel Neuropeptide S Receptor Antagonist with Potent In Vivo Activity.
J Med Chem
; 64(7): 4089-4108, 2021 04 08.
Artigo
em Inglês
| MEDLINE | ID: mdl-33733768
11.
Quinolinonyl Non-Diketo Acid Derivatives as Inhibitors of HIV-1 Ribonuclease H and Polymerase Functions of Reverse Transcriptase.
J Med Chem
; 64(12): 8579-8598, 2021 06 24.
Artigo
em Inglês
| MEDLINE | ID: mdl-34106711
12.
Peptidyl Vinyl Ketone Irreversible Inhibitors of Rhodesain: Modifications of the P2 Fragment.
ChemMedChem
; 15(16): 1552-1561, 2020 08 19.
Artigo
em Inglês
| MEDLINE | ID: mdl-32567172
13.
Development of Novel Benzodiazepine-Based Peptidomimetics as Inhibitors of Rhodesain from Trypanosoma brucei rhodesiense.
ChemMedChem
; 15(11): 995-1001, 2020 06 04.
Artigo
em Inglês
| MEDLINE | ID: mdl-32329206
14.
Pyrrolyl Pyrazoles as Non-Diketo Acid Inhibitors of the HIV-1 Ribonuclease H Function of Reverse Transcriptase.
ACS Med Chem Lett
; 11(5): 798-805, 2020 May 14.
Artigo
em Inglês
| MEDLINE | ID: mdl-32435387
15.
Optimization Strategy of Novel Peptide-Based Michael Acceptors for the Treatment of Human African Trypanosomiasis.
J Med Chem
; 62(23): 10617-10629, 2019 12 12.
Artigo
em Inglês
| MEDLINE | ID: mdl-31714776
16.
Discovery of Pyrido[3',2':5,6]thiopyrano[4,3-d]pyrimidine-Based Antiproliferative Multikinase Inhibitors.
ACS Med Chem Lett
; 10(4): 457-462, 2019 Apr 11.
Artigo
em Inglês
| MEDLINE | ID: mdl-30996779
17.
Discovery of a Novel Chemotype of Histone Lysine Methyltransferase EHMT1/2 (GLP/G9a) Inhibitors: Rational Design, Synthesis, Biological Evaluation, and Co-crystal Structure.
J Med Chem
; 62(5): 2666-2689, 2019 03 14.
Artigo
em Inglês
| MEDLINE | ID: mdl-30753076
18.
4-Substituted Benzenesulfonamides Incorporating Bi/Tricyclic Moieties Act as Potent and Isoform-Selective Carbonic Anhydrase II/IX Inhibitors.
J Med Chem
; 61(13): 5765-5770, 2018 07 12.
Artigo
em Inglês
| MEDLINE | ID: mdl-29912561
19.
New insights in the structure-activity relationships of 2-phenylamino-substituted benzothiopyrano[4,3-d]pyrimidines as kinase inhibitors.
Eur J Med Chem
; 150: 446-456, 2018 Apr 25.
Artigo
em Inglês
| MEDLINE | ID: mdl-29547832
20.
Development of Novel Peptide-Based Michael Acceptors Targeting Rhodesain and Falcipain-2 for the Treatment of Neglected Tropical Diseases (NTDs).
J Med Chem
; 60(16): 6911-6923, 2017 08 24.
Artigo
em Inglês
| MEDLINE | ID: mdl-28763614