Academic Journal
The Application of the Combination of Monte Carlo Optimization Method based QSAR Modeling and Molecular Docking in Drug Design and Development
| العنوان: | The Application of the Combination of Monte Carlo Optimization Method based QSAR Modeling and Molecular Docking in Drug Design and Development |
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| المؤلفون: | Zivkovic, Maja, Zlatanovic, Marko, Zlatanovic, Nevena, Golubović, Mladjan, Veselinović, Aleksandar M. |
| المساهمون: | Ministry of Education and Science, the Republic of Serbia |
| المصدر: | Mini-Reviews in Medicinal Chemistry ; volume 20, issue 14, page 1389-1402 ; ISSN 1389-5575 |
| بيانات النشر: | Bentham Science Publishers Ltd. |
| سنة النشر: | 2020 |
| الوصف: | In recent years, one of the promising approaches in the QSAR modeling Monte Carlo optimization approach as conformation independent method, has emerged. Monte Carlo optimization has proven to be a valuable tool in chemoinformatics, and this review presents its application in drug discovery and design. In this review, the basic principles and important features of these methods are discussed as well as the advantages of conformation independent optimal descriptors developed from the molecular graph and the Simplified Molecular Input Line Entry System (SMILES) notation compared to commonly used descriptors in QSAR modeling. This review presents the summary of obtained results from Monte Carlo optimization-based QSAR modeling with the further addition of molecular docking studies applied for various pharmacologically important endpoints. SMILES notation based optimal descriptors, defined as molecular fragments, identified as main contributors to the increase/ decrease of biological activity, which are used further to design compounds with targeted activity based on computer calculation, are presented. In this mini-review, research papers in which molecular docking was applied as an additional method to design molecules to validate their activity further, are summarized. These papers present a very good correlation among results obtained from Monte Carlo optimization modeling and molecular docking studies. |
| نوع الوثيقة: | article in journal/newspaper |
| اللغة: | English |
| DOI: | 10.2174/1389557520666200212111428 |
| الاتاحة: | http://dx.doi.org/10.2174/1389557520666200212111428 https://eurekaselect.com/article/download/179271 https://www.eurekaselect.com/179271/article |
| رقم الانضمام: | edsbas.31EE9F71 |
| قاعدة البيانات: | BASE |
| DOI: | 10.2174/1389557520666200212111428 |
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