دورية
DIA-DB: A Database and Web Server for the Prediction of Diabetes Drugs
| العنوان: | DIA-DB: A Database and Web Server for the Prediction of Diabetes Drugs |
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| المؤلفون: | Pérez-Sánchez, Horacio, den-Haan, Helena, Peña-García, Jorge, Lozano-Sánchez, Jesús, Martínez Moreno, María Encarnación, Sánchez-Pérez, Antonia, Muñoz, Andrés, Ruiz-Espinosa, Pedro, Pereira, Andreia S.P., Katsikoudi, Antigoni, Gabaldón Hernández, José Antonio, Stojanovic, Ivana, Carretero, Antonio Segura, Tzakos, Andreas G. |
| المصدر: | Journal of Chemical Information and Modeling; September 2020, Vol. 60 Issue: 9 p4124-4130, 7p |
| مستخلص: | The DIA-DB is a web server for the prediction of diabetes drugs that uses two different and complementary approaches: (a) comparison by shape similarity against a curated database of approved antidiabetic drugs and experimental small molecules and (b) inverse virtual screening of the input molecules chosen by the users against a set of therapeutic protein targets identified as key elements in diabetes. As a proof of concept DIA-DB was successfully applied in an integral workflow for the identification of the antidiabetic chemical profile in a complex crude plant extract. To this end, we conducted the extraction and LC-MS based chemical profile analysis of Sclerocarya birreaand subsequently utilized this data as input for our server. The server is open to all users, registration is not necessary, and a detailed report with the results of the prediction is sent to the user by email once calculations are completed. This is a novel public domain database and web server specific for diabetes drugs and can be accessed online through http://bio-hpc.eu/software/dia-dbTest/. |
| قاعدة البيانات: | Supplemental Index |
| تدمد: | 15499596 1549960X |
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| DOI: | 10.1021/acs.jcim.0c00107 |