Detalles de la búsqueda
1.
ADMET-PrInt: Evaluation of ADMET Properties: Prediction and Interpretation.
J Chem Inf Model
; 64(5): 1425-1432, 2024 Mar 11.
Artículo
en Inglés
| MEDLINE | ID: mdl-38373602
2.
Generative Models Should at Least Be Able to Design Molecules That Dock Well: A New Benchmark.
J Chem Inf Model
; 63(11): 3238-3247, 2023 06 12.
Artículo
en Inglés
| MEDLINE | ID: mdl-37224003
3.
The Subtype Selectivity in Search of Potent Hypotensive Agents among 5,5-Dimethylhydantoin Derived α1-Adrenoceptors Antagonists.
Int J Mol Sci
; 24(23)2023 Nov 22.
Artículo
en Inglés
| MEDLINE | ID: mdl-38068933
4.
Prediction of probability distributions of molecular properties: towards more efficient virtual screening and better understanding of compound representations.
Mol Divers
; 2022 Dec 31.
Artículo
en Inglés
| MEDLINE | ID: mdl-36586082
5.
Multitargeting the Action of 5-HT6 Serotonin Receptor Ligands by Additional Modulation of Kinases in the Search for a New Therapy for Alzheimer's Disease: Can It Work from a Molecular Point of View?
Int J Mol Sci
; 23(15)2022 Aug 07.
Artículo
en Inglés
| MEDLINE | ID: mdl-35955902
6.
The relationship between stereochemical and both, pharmacological and ADME-Tox, properties of the potent hydantoin 5-HT7R antagonist MF-8.
Bioorg Chem
; 106: 104466, 2021 01.
Artículo
en Inglés
| MEDLINE | ID: mdl-33246603
7.
Low Basicity as a Characteristic for Atypical Ligands of Serotonin Receptor 5-HT2.
Int J Mol Sci
; 22(3)2021 Jan 21.
Artículo
en Inglés
| MEDLINE | ID: mdl-33494248
8.
Novel N-Substituted 3-Aryl-4-(diethoxyphosphoryl)azetidin-2-ones as Antibiotic Enhancers and Antiviral Agents in Search for a Successful Treatment of Complex Infections.
Int J Mol Sci
; 22(15)2021 Jul 27.
Artículo
en Inglés
| MEDLINE | ID: mdl-34360797
9.
Molecular Insights into an Antibiotic Enhancer Action of New Morpholine-Containing 5-Arylideneimidazolones in the Fight against MDR Bacteria.
Int J Mol Sci
; 22(4)2021 Feb 19.
Artículo
en Inglés
| MEDLINE | ID: mdl-33669790
10.
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.
Artículo
en Inglés
| MEDLINE | ID: mdl-33799356
11.
The Structural Determinants for α1-Adrenergic/Serotonin Receptors Activity among Phenylpiperazine-Hydantoin Derivatives.
Molecules
; 26(22)2021 Nov 20.
Artículo
en Inglés
| MEDLINE | ID: mdl-34834117
12.
In silico and in vitro studies on interaction of novel non-imidazole histamine H3R antagonists with CYP3A4.
Bioorg Med Chem Lett
; 30(11): 127147, 2020 06 01.
Artículo
en Inglés
| MEDLINE | ID: mdl-32249114
13.
Emulating Docking Results Using a Deep Neural Network: A New Perspective for Virtual Screening.
J Chem Inf Model
; 60(9): 4246-4262, 2020 09 28.
Artículo
en Inglés
| MEDLINE | ID: mdl-32865414
14.
How Sure Can We Be about ML Methods-Based Evaluation of Compound Activity: Incorporation of Information about Prediction Uncertainty Using Deep Learning Techniques.
Molecules
; 25(6)2020 Mar 23.
Artículo
en Inglés
| MEDLINE | ID: mdl-32210186
15.
Molecular Modeling of µ Opioid Receptor Ligands with Various Functional Properties: PZM21, SR-17018, Morphine, and Fentanyl-Simulated Interaction Patterns Confronted with Experimental Data.
Molecules
; 25(20)2020 Oct 12.
Artículo
en Inglés
| MEDLINE | ID: mdl-33053718
16.
Development of New Methods Needs Proper Evaluation-Benchmarking Sets for Machine Learning Experiments for Class A GPCRs.
J Chem Inf Model
; 59(12): 4974-4992, 2019 12 23.
Artículo
en Inglés
| MEDLINE | ID: mdl-31604014
17.
Three-dimensional descriptors for aminergic GPCRs: dependence on docking conformation and crystal structure.
Mol Divers
; 23(3): 603-613, 2019 Aug.
Artículo
en Inglés
| MEDLINE | ID: mdl-30484023
18.
5-Arylideneimidazolones with Amine at Position 3 as Potential Antibiotic Adjuvants against Multidrug Resistant Bacteria.
Molecules
; 24(3)2019 Jan 26.
Artículo
en Inglés
| MEDLINE | ID: mdl-30691112
19.
MetStabOn-Online Platform for Metabolic Stability Predictions.
Int J Mol Sci
; 19(4)2018 Mar 30.
Artículo
en Inglés
| MEDLINE | ID: mdl-29601530
20.
Substructural Connectivity Fingerprint and Extreme Entropy Machines-A New Method of Compound Representation and Analysis.
Molecules
; 23(6)2018 May 23.
Artículo
en Inglés
| MEDLINE | ID: mdl-29789513