Detalhe da pesquisa
1.
Federated Learning in Computational Toxicology: An Industrial Perspective on the Effiris Hackathon.
Chem Res Toxicol
; 36(9): 1503-1517, 2023 09 18.
Artigo
em Inglês
| MEDLINE | ID: mdl-37584277
2.
Structural Manipulations of Marine Natural Products Inspire a New Library of 3-Amino-1,2,4-Triazine PDK Inhibitors Endowed with Antitumor Activity in Pancreatic Ductal Adenocarcinoma.
Mar Drugs
; 21(5)2023 May 04.
Artigo
em Inglês
| MEDLINE | ID: mdl-37233482
3.
Discovery of the 3-Amino-1,2,4-triazine-Based Library as Selective PDK1 Inhibitors with Therapeutic Potential in Highly Aggressive Pancreatic Ductal Adenocarcinoma.
Int J Mol Sci
; 24(4)2023 Feb 12.
Artigo
em Inglês
| MEDLINE | ID: mdl-36835086
4.
Molecular Modeling Unveils the Effective Interaction of B-RAF Inhibitors with Rare B-RAF Insertion Variants.
Int J Mol Sci
; 24(15)2023 Jul 31.
Artigo
em Inglês
| MEDLINE | ID: mdl-37569660
5.
Past, Present, and Future Perspectives on Computer-Aided Drug Design Methodologies.
Molecules
; 28(9)2023 May 05.
Artigo
em Inglês
| MEDLINE | ID: mdl-37175316
6.
Correction: Bassani, D.; Moro, S. Past, Present, and Future Perspectives on Computer-Aided Drug Design Methodologies. Molecules 2023, 28, 3906.
Molecules
; 28(13)2023 Jul 05.
Artigo
em Inglês
| MEDLINE | ID: mdl-37446950
7.
Qualitative Estimation of Protein-Ligand Complex Stability through Thermal Titration Molecular Dynamics Simulations.
J Chem Inf Model
; 62(22): 5715-5728, 2022 11 28.
Artigo
em Inglês
| MEDLINE | ID: mdl-36315402
8.
From the Wuhan-Hu-1 strain to the XD and XE variants: is targeting the SARS-CoV-2 spike protein still a pharmaceutically relevant option against COVID-19?
J Enzyme Inhib Med Chem
; 37(1): 1704-1714, 2022 Dec.
Artigo
em Inglês
| MEDLINE | ID: mdl-35695095
9.
Bat coronaviruses related to SARS-CoV-2: what about their 3CL proteases (MPro)?
J Enzyme Inhib Med Chem
; 37(1): 1077-1082, 2022 Dec.
Artigo
em Inglês
| MEDLINE | ID: mdl-35418253
10.
The Multifaceted Role of GPCRs in Amyotrophic Lateral Sclerosis: A New Therapeutic Perspective?
Int J Mol Sci
; 23(9)2022 Apr 19.
Artigo
em Inglês
| MEDLINE | ID: mdl-35562894
11.
Supervised Molecular Dynamics (SuMD) Insights into the mechanism of action of SARS-CoV-2 main protease inhibitor PF-07321332.
J Enzyme Inhib Med Chem
; 36(1): 1646-1650, 2021 Dec.
Artigo
em Inglês
| MEDLINE | ID: mdl-34289752
12.
A Computational Workflow for the Identification of Novel Fragments Acting as Inhibitors of the Activity of Protein Kinase CK1δ.
Int J Mol Sci
; 22(18)2021 Sep 09.
Artigo
em Inglês
| MEDLINE | ID: mdl-34575906
13.
Another string to your bow: machine learning prediction of the pharmacokinetic properties of small molecules.
Expert Opin Drug Discov
; 19(6): 683-698, 2024 Jun.
Artigo
em Inglês
| MEDLINE | ID: mdl-38727016
14.
Physiologically Based Biopharmaceutics Modeling of Food Effect for Basmisanil: A Retrospective Case Study of the Utility for Formulation Bridging.
Pharmaceutics
; 15(1)2023 Jan 05.
Artigo
em Inglês
| MEDLINE | ID: mdl-36678820
15.
Are Two Riboses Better Than One? The Case of the Recognition and Activation of Adenosine Receptors.
ChemMedChem
; 18(14): e202300109, 2023 07 17.
Artigo
em Inglês
| MEDLINE | ID: mdl-37114338
16.
1,2,4-Amino-triazine derivatives as pyruvate dehydrogenase kinase inhibitors: Synthesis and pharmacological evaluation.
Eur J Med Chem
; 249: 115134, 2023 Mar 05.
Artigo
em Inglês
| MEDLINE | ID: mdl-36709650
17.
SARS-CoV-2 3CLpro mutations selected in a VSV-based system confer resistance to nirmatrelvir, ensitrelvir, and GC376.
Sci Transl Med
; 15(678): eabq7360, 2023 01 11.
Artigo
em Inglês
| MEDLINE | ID: mdl-36194133
18.
"Dual Anta-Inhibitors" of the A2A Adenosine Receptor and Casein Kinase CK1delta: Synthesis, Biological Evaluation, and Molecular Modeling Studies.
Pharmaceuticals (Basel)
; 16(2)2023 Jan 23.
Artigo
em Inglês
| MEDLINE | ID: mdl-37259317
19.
A comprehensive study of SARS-CoV-2 main protease (Mpro) inhibitor-resistant mutants selected in a VSV-based system.
bioRxiv
; 2023 Oct 04.
Artigo
em Inglês
| MEDLINE | ID: mdl-37808638
20.
Sodium or Not Sodium: Should Its Presence Affect the Accuracy of Pose Prediction in Docking GPCR Antagonists?
Pharmaceuticals (Basel)
; 15(3)2022 Mar 11.
Artigo
em Inglês
| MEDLINE | ID: mdl-35337144