Affinity prediction model for 5-HT1A ligands, based on curated database (merged ZINC and ChEMBL databases)
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QSAR models were obtained with AutoML H2O package.
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In attached files, there are curated database (information of id, SMILES and pKi - affinity vaue) and two prediction models of pKi affinity for the serotonin 5-HT1A receptor based on 216 and 39 Mordred descriptors.
Descriptions of curated database and model based on 216 descriptors are presented in article: Czub N, Pacławski A, Szlęk J, Mendyk A. Curated Database and Preliminary AutoML QSAR Model for 5-HT1A Receptor. Pharmaceutics. 2021; 13(10):1711. https://doi.org/10.3390/pharmaceutics13101711
The curated database with mordred descriptors is avaiable with this link: https://ujchmura-my.sharepoint.com/:t:/g/personal/natalia_czub_doctoral_uj_edu_pl/EUiNFyevAwdJrQuo_1yMyo0Bxt5BljodIgJjKxbHPo5-rg
Prediction model is avaiable with this link (216 descriptors): https://ujchmura-my.sharepoint.com/:u:/g/personal/natalia_czub_doctoral_uj_edu_pl/EQ8mCwbyIqxEi3rydnrjCVUBS0Hag-VC6FX-T75toyKacw
- Prediction model with 39 descriptors is in folder: 39in_AutoML_H2O_model
Model based on 39 descriptors is describe in out article according to the OECD Principles of valid QSAR model: Czub N, Pacławski A, Szlęk J, Mendyk A. Do AutoML-Based QSAR Models Fulfill OECD Principles for Regulatory Assessment? A 5-HT1A Receptor Case. Pharmaceutics. 2022; 14(7):1415. https://doi.org/10.3390/pharmaceutics14071415
Affinity prediction model for 5-HT1A ligands, based on curated database (merged ZINC and ChEMBL databases). QSAR models were obtained thanks to AutoML tool - mljar (https://github.com/mljar/mljar-supervised)
Due to large size of mljar's models, models are available with links presented below:
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QSAR model based on fingerprints: https://ujchmura-my.sharepoint.com/:u:/g/personal/natalia_czub_doctoral_uj_edu_pl/ETmKnmQYhXZKjiyfcP6ujDwBOSFTBfLtrRi_lmC51Ip0ww?e=SU9fIr
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QSAR model based on fingeprints and mordred descriptors: https://ujchmura-my.sharepoint.com/:u:/g/personal/natalia_czub_doctoral_uj_edu_pl/EZlV8c8iyq1NjAoezALUDgsBHpIvpLVgH4hH3W2-HWtOTQ?e=KtOQra