Molecular docking data preparation tool
| Наименование публикации | Molecular docking data preparation tool |
| Тип публикации | Статья |
| Библиографическое описание | Samarskaya, V.O. Molecular docking data preparation tool / V.O. Samarskaya, A.V. Kovalenko, G.A. Sroslova, A.A. Shiroky, [et al.] // Progress in Biomedical Optics and Imaging - Proceedings of SPIE. – 2019. – P. 110670S. |
| Аннотация | ioinformation data capturing and preprocessing for molecular modelling is exceptionally time-consuming task. Researcher forced to use inconsistent instruments, which are generate vast amounts of diverse-structured data. Here we propose an integrated instrument automating the stage of data pre-processing for molecular docking-searching of protein receptors, their spatial structures and suitable ligands. The algorithm automatically finds all the synonymic constructs of original query, requesting specified biological databases, populating the list of receptor's and their ligands' PDB-identifiers and converts them to AutoDock format (PDBQT). The data sources are open-Access specialized biological databases-UniProtKB, Protein Data Bank (PDB) and ZINC15. The virtual screening algorithm implemented using the Python 2.7.9 programming language with several plug-in modules. The result is the data preparation tool for further use in AutoDock-family docking software. The tool has two variants of user interface-desktop application and chatbot for the Telegram messenger. © COPYRIGHT SPIE. Downloading of the abstract is permitted for personal use only. |
| Ключевые cлова | Data pre-processing, Ligands Molecular docking, Molecular modelling, Protein receptors, Python,Telegram messenger. |
| Год публикации | 2019 |
| Автор(ы) |
Samarskaya, V.O.
Коваленко Александр Владимирович
Срослова Галина Алексеевна
Постнова Маргарита Викторовна
Shiroky A.A.
Serov A.G.
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| Электронная копия публикации | - |