Towards the discovery of molecules with anti-COVID-19 activity: Relationships between screening and docking results
The study presents the results of a combined approach to the theoretical description of potential antiviral activity against COVID-19. We found that pharmacophore screening based on limited experimental data on "protein-ligand" binding complexes might have low predictive ability. Therefore...
Saved in:
| Main Authors: | , , , , , , , |
|---|---|
| Format: | Article |
| Language: | English |
| Published: |
V. N. Karazin Kharkiv National University
2024-06-01
|
| Series: | Вісник Харківського національного університету: Серія xімія |
| Subjects: | |
| Online Access: | https://periodicals.karazin.ua/chemistry/article/view/24524 |
| Tags: |
Add Tag
No Tags, Be the first to tag this record!
|
| _version_ | 1841549904978116608 |
|---|---|
| author | Dmytro Anokhin Sergiy Kovalenko Pavlo Trostianko Alexander Kyrychenko Anton Zakharov Tetiana Zubatiuk Volodymyr Ivanov Oleg Kalugin |
| author_facet | Dmytro Anokhin Sergiy Kovalenko Pavlo Trostianko Alexander Kyrychenko Anton Zakharov Tetiana Zubatiuk Volodymyr Ivanov Oleg Kalugin |
| author_sort | Dmytro Anokhin |
| collection | DOAJ |
| description | The study presents the results of a combined approach to the theoretical description of potential antiviral activity against COVID-19. We found that pharmacophore screening based on limited experimental data on "protein-ligand" binding complexes might have low predictive ability. Therefore, in this study, we build a model based on the statistical description of QSAR for data obtained from docking which serves as a basis for adequate prediction of ligand activity. We use the logistic regression to construct the predictive model for the main protease Mpro inhibitors. |
| format | Article |
| id | doaj-art-14e86470f1184c20ab9ef0debbdb0ffb |
| institution | Kabale University |
| issn | 2220-637X 2220-6396 |
| language | English |
| publishDate | 2024-06-01 |
| publisher | V. N. Karazin Kharkiv National University |
| record_format | Article |
| series | Вісник Харківського національного університету: Серія xімія |
| spelling | doaj-art-14e86470f1184c20ab9ef0debbdb0ffb2025-01-10T11:27:21ZengV. N. Karazin Kharkiv National UniversityВісник Харківського національного університету: Серія xімія2220-637X2220-63962024-06-014261410.26565/2220-637X-2024-42-0124524Towards the discovery of molecules with anti-COVID-19 activity: Relationships between screening and docking resultsDmytro Anokhin0Sergiy Kovalenko1Pavlo Trostianko2Alexander Kyrychenko3Anton Zakharov4Tetiana Zubatiuk5Volodymyr Ivanov6Oleg Kalugin7V. N. Karazin Kharkiv National University, 4 Svobody sq., Kharkiv, 61022, UkraineV. N. Karazin Kharkiv National University, 4 Svobody sq., Kharkiv, 61022, UkraineV. N. Karazin Kharkiv National University, 4 Svobody sq., Kharkiv, 61022, UkraineV. N. Karazin Kharkiv National University, 4 Svobody sq., Kharkiv, 61022, UkraineV. N. Karazin Kharkiv National University, 4 Svobody sq., Kharkiv, 61022, UkraineMellon College of Science, Carnegie Mellon University, Department of Chemistry, Pittsburgh, Pennsylvania 15213, USAV. N. Karazin Kharkiv National University, 4 Svobody sq., Kharkiv, 61022, UkraineV. N. Karazin Kharkiv National University, 4 Svobody sq., Kharkiv, 61022, UkraineThe study presents the results of a combined approach to the theoretical description of potential antiviral activity against COVID-19. We found that pharmacophore screening based on limited experimental data on "protein-ligand" binding complexes might have low predictive ability. Therefore, in this study, we build a model based on the statistical description of QSAR for data obtained from docking which serves as a basis for adequate prediction of ligand activity. We use the logistic regression to construct the predictive model for the main protease Mpro inhibitors.https://periodicals.karazin.ua/chemistry/article/view/24524qsardockingpharmacophorelogistic regression |
| spellingShingle | Dmytro Anokhin Sergiy Kovalenko Pavlo Trostianko Alexander Kyrychenko Anton Zakharov Tetiana Zubatiuk Volodymyr Ivanov Oleg Kalugin Towards the discovery of molecules with anti-COVID-19 activity: Relationships between screening and docking results Вісник Харківського національного університету: Серія xімія qsar docking pharmacophore logistic regression |
| title | Towards the discovery of molecules with anti-COVID-19 activity: Relationships between screening and docking results |
| title_full | Towards the discovery of molecules with anti-COVID-19 activity: Relationships between screening and docking results |
| title_fullStr | Towards the discovery of molecules with anti-COVID-19 activity: Relationships between screening and docking results |
| title_full_unstemmed | Towards the discovery of molecules with anti-COVID-19 activity: Relationships between screening and docking results |
| title_short | Towards the discovery of molecules with anti-COVID-19 activity: Relationships between screening and docking results |
| title_sort | towards the discovery of molecules with anti covid 19 activity relationships between screening and docking results |
| topic | qsar docking pharmacophore logistic regression |
| url | https://periodicals.karazin.ua/chemistry/article/view/24524 |
| work_keys_str_mv | AT dmytroanokhin towardsthediscoveryofmoleculeswithanticovid19activityrelationshipsbetweenscreeninganddockingresults AT sergiykovalenko towardsthediscoveryofmoleculeswithanticovid19activityrelationshipsbetweenscreeninganddockingresults AT pavlotrostianko towardsthediscoveryofmoleculeswithanticovid19activityrelationshipsbetweenscreeninganddockingresults AT alexanderkyrychenko towardsthediscoveryofmoleculeswithanticovid19activityrelationshipsbetweenscreeninganddockingresults AT antonzakharov towardsthediscoveryofmoleculeswithanticovid19activityrelationshipsbetweenscreeninganddockingresults AT tetianazubatiuk towardsthediscoveryofmoleculeswithanticovid19activityrelationshipsbetweenscreeninganddockingresults AT volodymyrivanov towardsthediscoveryofmoleculeswithanticovid19activityrelationshipsbetweenscreeninganddockingresults AT olegkalugin towardsthediscoveryofmoleculeswithanticovid19activityrelationshipsbetweenscreeninganddockingresults |