Search details
1.
Quantifying the Hardness of Bioactivity Prediction Tasks for Transfer Learning.
J Chem Inf Model
; 64(10): 4031-4046, 2024 May 27.
Article
in English
| MEDLINE | ID: mdl-38739465
2.
Active Learning Approach for Guiding Site-of-Metabolism Measurement and Annotation.
J Chem Inf Model
; 64(2): 348-358, 2024 Jan 22.
Article
in English
| MEDLINE | ID: mdl-38170877
3.
Identification of Natural Products Inhibiting SARS-CoV-2 by Targeting Viral Proteases: A Combined in Silico and in Vitro Approach.
J Nat Prod
; 86(2): 264-275, 2023 02 24.
Article
in English
| MEDLINE | ID: mdl-36651644
4.
Flindissone, a Limonoid Isolated from Trichilia prieuriana, Is an LXR Agonist.
J Nat Prod
; 86(8): 1901-1909, 2023 08 25.
Article
in English
| MEDLINE | ID: mdl-37526502
5.
Structural Insights into the Ligand-LsrK Kinase Binding Mode: A Step Forward in the Discovery of Novel Antimicrobial Agents.
Molecules
; 28(6)2023 Mar 10.
Article
in English
| MEDLINE | ID: mdl-36985513
6.
Ring systems in natural products: structural diversity, physicochemical properties, and coverage by synthetic compounds.
Nat Prod Rep
; 39(8): 1544-1556, 2022 08 17.
Article
in English
| MEDLINE | ID: mdl-35708009
7.
Validation strategies for target prediction methods.
Brief Bioinform
; 21(3): 791-802, 2020 05 21.
Article
in English
| MEDLINE | ID: mdl-31220208
8.
In Silico and In Vitro Approach to Assess Direct Allosteric AMPK Activators from Nature.
Planta Med
; 88(9-10): 794-804, 2022 Aug.
Article
in English
| MEDLINE | ID: mdl-35915889
9.
Discovery of N-quinazolinone-4-hydroxy-2-quinolone-3-carboxamides as DNA gyrase B-targeted antibacterial agents.
J Enzyme Inhib Med Chem
; 37(1): 1620-1631, 2022 Dec.
Article
in English
| MEDLINE | ID: mdl-36278813
10.
Cryo-EM structure of pleconaril-resistant rhinovirus-B5 complexed to the antiviral OBR-5-340 reveals unexpected binding site.
Proc Natl Acad Sci U S A
; 116(38): 19109-19115, 2019 09 17.
Article
in English
| MEDLINE | ID: mdl-31462495
11.
Maximizing the Performance of Similarity-Based Virtual Screening Methods by Generating Synergy from the Integration of 2D and 3D Approaches.
Int J Mol Sci
; 23(14)2022 Jul 13.
Article
in English
| MEDLINE | ID: mdl-35887097
12.
AKT1 and PTEN show the highest affinities among phosphoinositide binding proteins for the second messengers PtdIns(3,4,5)P3 and PtdIns(3,4)P2.
Biochem Biophys Res Commun
; 568: 110-115, 2021 09 03.
Article
in English
| MEDLINE | ID: mdl-34214875
13.
NERDD: a web portal providing access to in silico tools for drug discovery.
Bioinformatics
; 36(4): 1291-1292, 2020 02 15.
Article
in English
| MEDLINE | ID: mdl-32077475
14.
GLORYx: Prediction of the Metabolites Resulting from Phase 1 and Phase 2 Biotransformations of Xenobiotics.
Chem Res Toxicol
; 34(2): 286-299, 2021 02 15.
Article
in English
| MEDLINE | ID: mdl-32786543
15.
In Silico Models to Predict the Perturbation of Molecular Initiating Events Related to Thyroid Hormone Homeostasis.
Chem Res Toxicol
; 34(2): 396-411, 2021 02 15.
Article
in English
| MEDLINE | ID: mdl-33185102
16.
Skin Doctor CP: Conformal Prediction of the Skin Sensitization Potential of Small Organic Molecules.
Chem Res Toxicol
; 34(2): 330-344, 2021 02 15.
Article
in English
| MEDLINE | ID: mdl-33295759
17.
ChemBioSim: Enhancing Conformal Prediction of In Vivo Toxicity by Use of Predicted Bioactivities.
J Chem Inf Model
; 61(7): 3255-3272, 2021 07 26.
Article
in English
| MEDLINE | ID: mdl-34153183
18.
CYPlebrity: Machine learning models for the prediction of inhibitors of cytochrome P450 enzymes.
Bioorg Med Chem
; 46: 116388, 2021 09 15.
Article
in English
| MEDLINE | ID: mdl-34488021
19.
Antibacterial activity of xylose-derived LpxC inhibitors - Synthesis, biological evaluation and molecular docking studies.
Bioorg Chem
; 107: 104603, 2021 02.
Article
in English
| MEDLINE | ID: mdl-33429229
20.
BonMOLière: Small-Sized Libraries of Readily Purchasable Compounds, Optimized to Produce Genuine Hits in Biological Screens across the Protein Space.
Int J Mol Sci
; 22(15)2021 Jul 21.
Article
in English
| MEDLINE | ID: mdl-34360558