Detalhe da pesquisa
1.
From NMR to AI: Designing a Novel Chemical Representation to Enhance Machine Learning Predictions of Physicochemical Properties.
J Chem Inf Model
; 64(8): 3302-3321, 2024 Apr 22.
Artigo
em Inglês
| MEDLINE | ID: mdl-38529877
2.
The Pivotal Distinction between Antagonists' and Agonists' Binding into Dopamine D4 Receptor-MD and FMO/PIEDA Studies.
Int J Mol Sci
; 25(2)2024 Jan 06.
Artigo
em Inglês
| MEDLINE | ID: mdl-38255820
3.
Synthesis, computational simulations and biological evaluation of new dual 5HT1A/5HT7 receptor ligands based on purine-2,6-dione scaffold.
Bioorg Chem
; 139: 106737, 2023 10.
Artigo
em Inglês
| MEDLINE | ID: mdl-37482048
4.
Isomeric Activity Cliffs-A Case Study for Fluorine Substitution of Aminergic G Protein-Coupled Receptor Ligands.
Molecules
; 28(2)2023 Jan 04.
Artigo
em Inglês
| MEDLINE | ID: mdl-36677547
5.
Tuning the Biological Activity of PI3Kδ Inhibitor by the Introduction of a Fluorine Atom Using the Computational Workflow.
Molecules
; 28(8)2023 Apr 17.
Artigo
em Inglês
| MEDLINE | ID: mdl-37110764
6.
Impact of the Substitution Pattern at the Basic Center and Geometry of the Amine Fragment on 5-HT6 and D3R Affinity in the 1H-Pyrrolo[3,2-c]quinoline Series.
Molecules
; 28(3)2023 Jan 21.
Artigo
em Inglês
| MEDLINE | ID: mdl-36770761
7.
An exit beyond the pharmacophore model for 5-HT6R agents - a new strategy to gain dual 5-HT6/5-HT2A action for triazine derivatives with procognitive potential.
Bioorg Chem
; 121: 105695, 2022 04.
Artigo
em Inglês
| MEDLINE | ID: mdl-35228010
8.
Hydrogen Bonds with Fluorine in Ligand-Protein Complexes-the PDB Analysis and Energy Calculations.
Molecules
; 27(3)2022 Feb 02.
Artigo
em Inglês
| MEDLINE | ID: mdl-35164270
9.
Fast and Noninvasive Hair Test for Preliminary Diagnosis of Mood Disorders.
Molecules
; 27(16)2022 Aug 20.
Artigo
em Inglês
| MEDLINE | ID: mdl-36014556
10.
Influence of Fluorine Substitution on Nonbonding Interactions in Selected Para-Halogeno Anilines.
Chemphyschem
; 22(20): 2115-2127, 2021 10 14.
Artigo
em Inglês
| MEDLINE | ID: mdl-34310822
11.
Pharmacoprint: A Combination of a Pharmacophore Fingerprint and Artificial Intelligence as a Tool for Computer-Aided Drug Design.
J Chem Inf Model
; 61(10): 5054-5065, 2021 10 25.
Artigo
em Inglês
| MEDLINE | ID: mdl-34547888
12.
Mutual Support of Ligand- and Structure-Based Approaches-To What Extent We Can Optimize the Power of Predictive Model? Case Study of Opioid Receptors.
Molecules
; 26(6)2021 Mar 14.
Artigo
em Inglês
| MEDLINE | ID: mdl-33799356
13.
N-Skatyltryptamines-Dual 5-HT6R/D2R Ligands with Antipsychotic and Procognitive Potential.
Molecules
; 26(15)2021 Jul 29.
Artigo
em Inglês
| MEDLINE | ID: mdl-34361754
14.
Theoretical Investigations on Interactions of Arylsulphonyl Indazole Derivatives as Potential Ligands of VEGFR2 Kinase.
Int J Mol Sci
; 21(13)2020 Jul 07.
Artigo
em Inglês
| MEDLINE | ID: mdl-32645858
15.
Synthesis and computer-aided analysis of the role of linker for novel ligands of the 5-HT6 serotonin receptor among substituted 1,3,5-triazinylpiperazines.
Bioorg Chem
; 84: 319-325, 2019 03.
Artigo
em Inglês
| MEDLINE | ID: mdl-30530073
16.
The Significance of Halogen Bonding in Ligand-Receptor Interactions: The Lesson Learned from Molecular Dynamic Simulations of the D4 Receptor.
Molecules
; 25(1)2019 Dec 25.
Artigo
em Inglês
| MEDLINE | ID: mdl-31881785
17.
Are the Hydantoin-1,3,5-triazine 5-HT6R Ligands a Hope to a Find New Procognitive and Anti-Obesity Drug? Considerations Based on Primary In Vivo Assays and ADME-Tox Profile In Vitro.
Molecules
; 24(24)2019 Dec 06.
Artigo
em Inglês
| MEDLINE | ID: mdl-31817628
18.
Salt Bridge in Ligand-Protein Complexes-Systematic Theoretical and Statistical Investigations.
J Chem Inf Model
; 58(11): 2224-2238, 2018 11 26.
Artigo
em Inglês
| MEDLINE | ID: mdl-30351056
19.
Pyrroloquinoline scaffold-based 5-HT6R ligands: Synthesis, quantum chemical and molecular dynamic studies, and influence of nitrogen atom position in the scaffold on affinity.
Bioorg Med Chem
; 26(12): 3588-3595, 2018 07 23.
Artigo
em Inglês
| MEDLINE | ID: mdl-29853337
20.
Computer-Aided Studies for Novel Arylhydantoin 1,3,5-Triazine Derivatives as 5-HT6 Serotonin Receptor Ligands with Antidepressive-Like, Anxiolytic and Antiobesity Action In Vivo.
Molecules
; 23(10)2018 Oct 03.
Artigo
em Inglês
| MEDLINE | ID: mdl-30282913