Machine learning approaches to study the structure-activity relationships of LpxC inhibitors
Abstract: Antimicrobial resistance (AMR) has emerged as one of the global threats to human health in the 21st century. Drug discovery of inhibitors against novel targets rather than conventional bacterial targets has been considered an inevitable strategy for the growing threat of AMR infections. In this study, we applied quantitative structure-activity relationship (QSAR) modeling to the LpxC inhibitors to predict the inhibitory activity. In addition, we performed various cheminformatics analysis consisting of the exploration of the chemical space, identification of chemotypes, performing structure-activity landscape and activity cliffs as well as construction of the Structure-Activity Similarity (SAS) map. We built a total of 24 QSAR classification models using PubChem and MACCS fingerprint with 12 various machine learning algorithms. The best model with PubChem fingerprint is the Extremely Gradient Boost model (accuracy on the training set: 0.937; accuracy on the 10-fold cross-validation .... https://www.excli.de/excli/article/view/6356
- Location
-
Deutsche Nationalbibliothek Frankfurt am Main
- Extent
-
Online-Ressource
- Language
-
Englisch
- Bibliographic citation
-
Machine learning approaches to study the structure-activity relationships of LpxC inhibitors ; volume:22 ; year:2023
EXCLI journal ; 22 (2023)
- Creator
-
Yu, Tianshi
Chong, Li Chuin
Nantasenamat, Chanin
Anuwongcharoen, Nuttapat
Piacham, Theeraphon
- DOI
-
10.17179/excli2023-6356
- URN
-
urn:nbn:de:101:1-2502171611548.003642845073
- Rights
-
Open Access; Der Zugriff auf das Objekt ist unbeschränkt möglich.
- Last update
-
15.08.2025, 7:34 AM CEST
Data provider
Deutsche Nationalbibliothek. If you have any questions about the object, please contact the data provider.
Associated
- Yu, Tianshi
- Chong, Li Chuin
- Nantasenamat, Chanin
- Anuwongcharoen, Nuttapat
- Piacham, Theeraphon
Other Objects (12)
Synthesis and structure–activity relationships of USP48 deubiquitinylase inhibitors
Synthesis and structure-activity relationships of CD39 and CD73 inhibitors
Inhibitors of bacterial and mammalian hyaluronidase : synthesis and structure-activity relationships
Structure-activity relationships, series evolution and characterization of aminothiazole comprising 5-lipoxygenase inhibitors
Systematic computational analysis of structure-activity relationships
Development and structure–activity relationships of tanshinones as selective 11β-hydroxysteroid dehydrogenase 1 inhibitors
Mining public-source databases for structure-activity relationships
Interpretable correlation descriptors for quantitative structure-activity relationships
Structure-activity relationships in heterogeneous catalysts for hydrocarbon conversions
Plant cell wall hydrolysis process reveals structure–activity relationships
Synthesis, biological evaluation and structure–activity relationships of diflapolin analogues as dual sEH/FLAP inhibitors
Structure-activity relationships and pharmacokinetic evaluation of L-cystine diamides as L-cystine crystallization inhibitors for cystinuria
Synthesis and structure–activity relationships of USP48 deubiquitinylase inhibitors
Synthesis and structure-activity relationships of CD39 and CD73 inhibitors
Inhibitors of bacterial and mammalian hyaluronidase : synthesis and structure-activity relationships
Structure-activity relationships, series evolution and characterization of aminothiazole comprising 5-lipoxygenase inhibitors
Systematic computational analysis of structure-activity relationships
Development and structure–activity relationships of tanshinones as selective 11β-hydroxysteroid dehydrogenase 1 inhibitors
Mining public-source databases for structure-activity relationships
Interpretable correlation descriptors for quantitative structure-activity relationships
Structure-activity relationships in heterogeneous catalysts for hydrocarbon conversions
Plant cell wall hydrolysis process reveals structure–activity relationships
Synthesis, biological evaluation and structure–activity relationships of diflapolin analogues as dual sEH/FLAP inhibitors
Structure-activity relationships and pharmacokinetic evaluation of L-cystine diamides as L-cystine crystallization inhibitors for cystinuria
Synthesis and structure–activity relationships of USP48 deubiquitinylase inhibitors
Synthesis and structure-activity relationships of CD39 and CD73 inhibitors
Inhibitors of bacterial and mammalian hyaluronidase : synthesis and structure-activity relationships
Structure-activity relationships, series evolution and characterization of aminothiazole comprising 5-lipoxygenase inhibitors
Systematic computational analysis of structure-activity relationships
Development and structure–activity relationships of tanshinones as selective 11β-hydroxysteroid dehydrogenase 1 inhibitors
Mining public-source databases for structure-activity relationships
Interpretable correlation descriptors for quantitative structure-activity relationships
Structure-activity relationships in heterogeneous catalysts for hydrocarbon conversions
Plant cell wall hydrolysis process reveals structure–activity relationships
Synthesis, biological evaluation and structure–activity relationships of diflapolin analogues as dual sEH/FLAP inhibitors