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Can I read Rational Use of Heterogeneous Data in Quantitative Structure–Activity Relationship (QSAR) Modeling of Cyclooxygenase/Lipoxygenase Inhibitors on EtoBox?
Rational Use of Heterogeneous Data in Quantitative Structure–Activity Relationship (QSAR) Modeling of Cyclooxygenase/Lipoxygenase Inhibitors by Alexey A. Lagunin; Athina Geronikaki; Phaedra Eleftheriou; Pavel V. Pogodin; Alexey V. Zakharov is a Biochemistry, Genetics and Molecular Biology article available to read on EtoBox.
What is Rational Use of Heterogeneous Data in Quantitative Structure–Activity Relationship (QSAR) Modeling of Cyclooxygenase/Lipoxygenase Inhibitors about?
Numerous studies have been published in recent years with acceptable quantitative structure-activity relationship (QSAR) modeling based on heterogeneous data. In many cases, the training sets for QSAR modeling were constructed from compounds tested by different biological assays, contradicting the opinion that QSAR modeling should be based on the data measured by a single protocol. We attempted to develop approaches that help to determine how heterogeneous data should be used for the creation of QSAR models on the basis of different sets of compounds tested by different experimental methods for the same target and the same endpoint. To this end, more than 100 QSAR models for the IC values of ligands interacting with cyclooxygenase 1,2 (COX) and seed lipoxygenase (LOX), obtained from ChEMBL database were created using the GUSAR software. The QSAR models were tested on the external set, including 26 new thiazolidinone derivatives, which were experimentally tested for COX-1,2/LOX inhibition. The IC values of the derivatives varied from 89 μM to 26 μM for LOX, from 200 μM to 0.018 μM for COX-1, and from 210 μM to 1 μM for COX-2. This study showed that the accuracy of the models is depe
Who reads Rational Use of Heterogeneous Data in Quantitative Structure–Activity Relationship (QSAR) Modeling of Cyclooxygenase/Lipoxygenase Inhibitors?
It is typically read by researchers, students, and practitioners in Biochemistry, Genetics and Molecular Biology.
- Author
- Alexey A. Lagunin; Athina Geronikaki; Phaedra Eleftheriou; Pavel V. Pogodin; Alexey V. Zakharov
- Publisher
- American Chemical Society (ACS)
- Published
- 2019
- Language
- EN
- Field
- Biochemistry, Genetics and Molecular Biology (Physical Sciences)