Detalhe da pesquisa
1.
Machine learning-driven identification of drugs inhibiting cytochrome P450 2C9.
PLoS Comput Biol
; 18(1): e1009820, 2022 01.
Artigo
em Inglês
| MEDLINE | ID: mdl-35081108
2.
Comparative evaluation of shape retrieval methods on macromolecular surfaces: an application of computer vision methods in structural bioinformatics.
Bioinformatics
; 37(23): 4375-4382, 2021 12 07.
Artigo
em Inglês
| MEDLINE | ID: mdl-34247232
3.
Predicting Potential Endocrine Disrupting Chemicals Binding to Estrogen Receptor α (ERα) Using a Pipeline Combining Structure-Based and Ligand-Based in Silico Methods.
Int J Mol Sci
; 22(6)2021 Mar 11.
Artigo
em Inglês
| MEDLINE | ID: mdl-33799614
4.
Computational Analysis of Chemical Space of Natural Compounds Interacting with Sulfotransferases.
Molecules
; 26(21)2021 Oct 21.
Artigo
em Inglês
| MEDLINE | ID: mdl-34770768
5.
Pegylated triarylmethanes: Synthesis, antimicrobial activity, anti-proliferative behavior and in silico studies.
Bioorg Chem
; 96: 103591, 2020 03.
Artigo
em Inglês
| MEDLINE | ID: mdl-32004896
6.
A Free Web-Based Protocol to Assist Structure-Based Virtual Screening Experiments.
Int J Mol Sci
; 20(18)2019 Sep 19.
Artigo
em Inglês
| MEDLINE | ID: mdl-31546814
7.
Hidden partners: Using cross-docking calculations to predict binding sites for proteins with multiple interactions.
Proteins
; 86(7): 723-737, 2018 07.
Artigo
em Inglês
| MEDLINE | ID: mdl-29664226
8.
Benchmarking Data Sets for the Evaluation of Virtual Ligand Screening Methods: Review and Perspectives.
J Chem Inf Model
; 55(7): 1297-307, 2015 Jul 27.
Artigo
em Inglês
| MEDLINE | ID: mdl-26038804
9.
Importance of the pharmacological profile of the bound ligand in enrichment on nuclear receptors: toward the use of experimentally validated decoy ligands.
J Chem Inf Model
; 54(10): 2915-44, 2014 Oct 27.
Artigo
em Inglês
| MEDLINE | ID: mdl-25250508
10.
PLO3S: Protein LOcal Surficial Similarity Screening.
Comput Struct Biotechnol J
; 26: 1-10, 2024 Dec.
Artigo
em Inglês
| MEDLINE | ID: mdl-38189058
11.
Colorectal anticancer activity of a novel class of triazolic triarylmethane derivatives.
RSC Med Chem
; 15(2): 660-676, 2024 Feb 21.
Artigo
em Inglês
| MEDLINE | ID: mdl-38389891
12.
Multiple structures for virtual ligand screening: defining binding site properties-based criteria to optimize the selection of the query.
J Chem Inf Model
; 53(2): 293-311, 2013 Feb 25.
Artigo
em Inglês
| MEDLINE | ID: mdl-23312043
13.
Antiproliferative activity of trans-avicennol from Zanthoxylum chiloperone var. angustifolium against human cancer stem cells.
J Nat Prod
; 75(2): 257-61, 2012 Feb 24.
Artigo
em Inglês
| MEDLINE | ID: mdl-22304006
14.
Review of in silico studies dedicated to the nuclear receptor family: Therapeutic prospects and toxicological concerns.
Front Endocrinol (Lausanne)
; 13: 986016, 2022.
Artigo
em Inglês
| MEDLINE | ID: mdl-36176461
15.
Novel Set of Diarylmethanes to Target Colorectal Cancer: Synthesis, In Vitro and In Silico Studies.
Biomolecules
; 13(1)2022 12 27.
Artigo
em Inglês
| MEDLINE | ID: mdl-36671439
16.
Neuropilin 1 and Neuropilin 2 gene invalidation or pharmacological inhibition reveals their relevance for the treatment of metastatic renal cell carcinoma.
J Exp Clin Cancer Res
; 40(1): 33, 2021 Jan 18.
Artigo
em Inglês
| MEDLINE | ID: mdl-33461580
17.
High-resolution mining of the SARS-CoV-2 main protease conformational space: supercomputer-driven unsupervised adaptive sampling.
Chem Sci
; 12(13): 4889-4907, 2021 Feb 02.
Artigo
em Inglês
| MEDLINE | ID: mdl-34168762
18.
Analysis of protein missense alterations by combining sequence- and structure-based methods.
Mol Genet Genomic Med
; 8(4): e1166, 2020 04.
Artigo
em Inglês
| MEDLINE | ID: mdl-32096919
19.
Hits Discovery on the Androgen Receptor: In Silico Approaches to Identify Agonist Compounds.
Cells
; 8(11)2019 11 13.
Artigo
em Inglês
| MEDLINE | ID: mdl-31766271
20.
Nuclear Receptors Database Including Negative Data (NR-DBIND): A Database Dedicated to Nuclear Receptors Binding Data Including Negative Data and Pharmacological Profile.
J Med Chem
; 62(6): 2894-2904, 2019 03 28.
Artigo
em Inglês
| MEDLINE | ID: mdl-30354114