Computer Evaluation of Drug Interactions with P-Glycoprotein
| Autor: | N. E. Volgina, Vladimir Poroikov, Alexey Lagunin, Tatyana A. Gloriozova, Alexander V. Dmitriev |
|---|---|
| Rok vydání: | 2013 |
| Předmět: |
Drug
biology Chemistry media_common.quotation_subject Quantitative Structure-Activity Relationship General Medicine Models Theoretical General Biochemistry Genetics and Molecular Biology biology.protein Computer Simulation Drug Interactions ATP Binding Cassette Transporter Subfamily B Member 1 Biological system Software media_common P-glycoprotein |
| Zdroj: | Bulletin of Experimental Biology and Medicine. 154:521-524 |
| ISSN: | 1573-8221 0007-4888 |
| DOI: | 10.1007/s10517-013-1992-9 |
| Popis: | The (Q)SAR models for evaluating the structure-property relationships, fit for prediction of drug interactions with P-glycoprotein as inhibitors or substrates, were constructed using PASS and GUSAR software. The models were constructed and validated on the basis of information on the structure and characteristics of 256 and 94 compounds used as P-glycoprotein substrates and inhibitors, respectively. The initial samples were divided 80:20 into training and test samples. The best prediction accuracy for the test samples was 78% for P-glycoprotein substrate prediction (PASS) and 89% for inhibitor prediction (GUSAR). |
| Databáze: | OpenAIRE |
| Externí odkaz: |
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