Detalhe da pesquisa
1.
Acetylcholinesterase: A Versatile Template to Coin Potent Modulators of Multiple Therapeutic Targets.
Acc Chem Res
; 2024 Feb 09.
Artigo
em Inglês
| MEDLINE | ID: mdl-38333993
2.
Binding of Cholesterol to the N-Terminal Domain of the NPC1L1 Transporter: Analysis of the Epimerization-Related Binding Selectivity and Loop Mutations.
J Chem Inf Model
; 64(1): 189-204, 2024 Jan 08.
Artigo
em Inglês
| MEDLINE | ID: mdl-38152929
3.
On the relevance of query definition in the performance of 3D ligand-based virtual screening.
J Comput Aided Mol Des
; 38(1): 18, 2024 Apr 04.
Artigo
em Inglês
| MEDLINE | ID: mdl-38573547
4.
Screening and Biological Evaluation of Soluble Epoxide Hydrolase Inhibitors: Assessing the Role of Hydrophobicity in the Pharmacophore-Guided Search of Novel Hits.
J Chem Inf Model
; 63(10): 3209-3225, 2023 05 22.
Artigo
em Inglês
| MEDLINE | ID: mdl-37141492
5.
Prediction of toluene/water partition coefficients in the SAMPL9 blind challenge: assessment of machine learning and IEF-PCM/MST continuum solvation models.
Phys Chem Chem Phys
; 25(27): 17952-17965, 2023 Jul 12.
Artigo
em Inglês
| MEDLINE | ID: mdl-37376995
6.
Molecular Basis for Non-Covalent, Non-Competitive FAAH Inhibition.
Int J Mol Sci
; 23(24)2022 Dec 07.
Artigo
em Inglês
| MEDLINE | ID: mdl-36555144
7.
Azobioisosteres of Curcumin with Pronounced Activity against Amyloid Aggregation, Intracellular Oxidative Stress, and Neuroinflammation.
Chemistry
; 27(19): 6015-6027, 2021 Apr 01.
Artigo
em Inglês
| MEDLINE | ID: mdl-33666306
8.
Predicting the Relative Binding Affinity for Reversible Covalent Inhibitors by Free Energy Perturbation Calculations.
J Chem Inf Model
; 61(9): 4733-4744, 2021 09 27.
Artigo
em Inglês
| MEDLINE | ID: mdl-34460252
9.
Prediction of n-octanol/water partition coefficients and acidity constants (pKa) in the SAMPL7 blind challenge with the IEFPCM-MST model.
J Comput Aided Mol Des
; 35(7): 803-811, 2021 07.
Artigo
em Inglês
| MEDLINE | ID: mdl-34244905
10.
Assessing the Performance of Mixed Strategies To Combine Lipophilic Molecular Similarity and Docking in Virtual Screening.
J Chem Inf Model
; 60(9): 4231-4245, 2020 09 28.
Artigo
em Inglês
| MEDLINE | ID: mdl-32364713
11.
Prediction of the n-octanol/water partition coefficients in the SAMPL6 blind challenge from MST continuum solvation calculations.
J Comput Aided Mol Des
; 34(4): 443-451, 2020 04.
Artigo
em Inglês
| MEDLINE | ID: mdl-31776809
12.
Merging Ligand-Based and Structure-Based Methods in Drug Discovery: An Overview of Combined Virtual Screening Approaches.
Molecules
; 25(20)2020 Oct 15.
Artigo
em Inglês
| MEDLINE | ID: mdl-33076254
13.
On the Binding of Congo Red to Amyloid Fibrils.
Angew Chem Int Ed Engl
; 59(21): 8104-8107, 2020 05 18.
Artigo
em Inglês
| MEDLINE | ID: mdl-32073233
14.
Ligand Binding Rate Constants in Heme Proteins Using Markov State Models and Molecular Dynamics Simulations.
Chemphyschem
; 20(19): 2451-2460, 2019 10 02.
Artigo
em Inglês
| MEDLINE | ID: mdl-31365183
15.
Understanding the Mechanism of Direct Activation of AMP-Kinase: Toward a Fine Allosteric Tuning of the Kinase Activity.
J Chem Inf Model
; 59(6): 2859-2870, 2019 06 24.
Artigo
em Inglês
| MEDLINE | ID: mdl-30924649
16.
Thermal Stability of Globins: Implications of Flexibility and Heme Coordination Studied by Molecular Dynamics Simulations.
J Chem Inf Model
; 59(1): 441-452, 2019 01 28.
Artigo
em Inglês
| MEDLINE | ID: mdl-30516994
17.
Breakthroughs in Medicinal Chemistry: New Targets and Mechanisms, New Drugs, New Hopes-5.
Molecules
; 24(13)2019 Jun 30.
Artigo
em Inglês
| MEDLINE | ID: mdl-31262039
18.
Breakthroughs in Medicinal Chemistry: New Targets and Mechanisms, New Drugs, New Hopes-6.
Molecules
; 25(1)2019 Dec 28.
Artigo
em Inglês
| MEDLINE | ID: mdl-31905602
19.
Computational Study of the Aza-Michael Addition of the Flavonoid (+)-Taxifolin in the Inhibition of ß-Amyloid Fibril Aggregation.
Chemistry
; 24(22): 5813-5824, 2018 Apr 17.
Artigo
em Inglês
| MEDLINE | ID: mdl-29384229
20.
Multiple Multicomponent Reactions: Unexplored Substrates, Selective Processes, and Versatile Chemotypes in Biomedicine.
Chemistry
; 24(54): 14513-14521, 2018 Sep 25.
Artigo
em Inglês
| MEDLINE | ID: mdl-29974986