Detalhe da pesquisa
1.
SH2db, an information system for the SH2 domain.
Nucleic Acids Res
; 51(W1): W542-W552, 2023 07 05.
Artigo
Inglês
| MEDLINE | ID: mdl-37207333
2.
Allosteric regulation and crystallographic fragment screening of SARS-CoV-2 NSP15 endoribonuclease.
Nucleic Acids Res
; 51(10): 5255-5270, 2023 06 09.
Artigo
Inglês
| MEDLINE | ID: mdl-37115000
3.
Molecular Mechanism of Labelling Functional Cysteines by Heterocyclic Thiones.
Chemphyschem
; 25(1): e202300596, 2024 Jan 02.
Artigo
Inglês
| MEDLINE | ID: mdl-37888491
4.
Conservation of Allosteric Ligand Binding Sites in G-Protein Coupled Receptors.
J Chem Inf Model
; 62(20): 4937-4954, 2022 10 24.
Artigo
Inglês
| MEDLINE | ID: mdl-36195573
5.
Molecular Dynamics Simulations and Diversity Selection by Extended Continuous Similarity Indices.
J Chem Inf Model
; 62(14): 3415-3425, 2022 07 25.
Artigo
Inglês
| MEDLINE | ID: mdl-35834424
6.
Extended continuous similarity indices: theory and application for QSAR descriptor selection.
J Comput Aided Mol Des
; 36(3): 157-173, 2022 03.
Artigo
Inglês
| MEDLINE | ID: mdl-35288838
7.
Machine learning models for classification tasks related to drug safety.
Mol Divers
; 25(3): 1409-1424, 2021 Aug.
Artigo
Inglês
| MEDLINE | ID: mdl-34110577
8.
Discovery of a Non-Nucleoside SETD2 Methyltransferase Inhibitor against Acute Myeloid Leukemia.
Int J Mol Sci
; 22(18)2021 Sep 17.
Artigo
Inglês
| MEDLINE | ID: mdl-34576219
9.
Effect of Dataset Size and Train/Test Split Ratios in QSAR/QSPR Multiclass Classification.
Molecules
; 26(4)2021 Feb 19.
Artigo
Inglês
| MEDLINE | ID: mdl-33669834
10.
The impact of binding site waters on the activity/selectivity trade-off of Janus kinase 2 (JAK2) inhibitors.
Bioorg Med Chem
; 27(8): 1497-1508, 2019 04 15.
Artigo
Inglês
| MEDLINE | ID: mdl-30833158
11.
Comparison of Data Fusion Methods as Consensus Scores for Ensemble Docking.
Molecules
; 24(15)2019 Jul 24.
Artigo
Inglês
| MEDLINE | ID: mdl-31344902
12.
Multi-Level Comparison of Machine Learning Classifiers and Their Performance Metrics.
Molecules
; 24(15)2019 Aug 01.
Artigo
Inglês
| MEDLINE | ID: mdl-31374986
13.
Discovery of Immunoproteasome Inhibitors Using Large-Scale Covalent Virtual Screening.
Molecules
; 24(14)2019 Jul 16.
Artigo
Inglês
| MEDLINE | ID: mdl-31315311
14.
Validation of tautomeric and protomeric binding modes by free energy calculations. A case study for the structure based optimization of D-amino acid oxidase inhibitors.
J Comput Aided Mol Des
; 32(2): 331-345, 2018 02.
Artigo
Inglês
| MEDLINE | ID: mdl-29335871
15.
Discovery of Subtype Selective Janus Kinase (JAK) Inhibitors by Structure-Based Virtual Screening.
J Chem Inf Model
; 56(1): 234-47, 2016 Jan 25.
Artigo
Inglês
| MEDLINE | ID: mdl-26682735
16.
Identification of 8-Hydroxyquinoline Derivatives Active Against Somatic V658F Mutant JAK1-Dependent Cells.
Arch Pharm (Weinheim)
; 349(12): 925-933, 2016 Dec.
Artigo
Inglês
| MEDLINE | ID: mdl-27862215
17.
Electrophilic MiniFrags Revealed Unprecedented Binding Sites for Covalent HDAC8 Inhibitors.
J Med Chem
; 67(1): 572-585, 2024 Jan 11.
Artigo
Inglês
| MEDLINE | ID: mdl-38113354
18.
Maximizing the integration of virtual and experimental screening in hit discovery.
Expert Opin Drug Discov
; 17(6): 629-640, 2022 06.
Artigo
Inglês
| MEDLINE | ID: mdl-35671403
19.
Consensus Virtual Screening Identified [1,2,4]Triazolo[1,5-b]isoquinolines As MELK Inhibitor Chemotypes.
ChemMedChem
; 17(2): e202100569, 2022 01 19.
Artigo
Inglês
| MEDLINE | ID: mdl-34632716
20.
Designed Peptide Inhibitors of STEP Phosphatase-GluA2 AMPA Receptor Interaction Enhance the Cognitive Performance in Rats.
J Med Chem
; 65(1): 217-233, 2022 01 13.
Artigo
Inglês
| MEDLINE | ID: mdl-34962802