Discovery of Vascular Endothelial Growth Factor Receptor 2 Inhibitors Employing Junction Tree Variational Autoencoder with Bayesian Optimization and Gradient Ascent

In the development of anticancer medications, vascular endothelial growth factor receptor 2 (VEGFR-2), which belongs to the protein tyrosine kinase family, emerges as one of the most significant targets of interest. The ongoing Food and Drug Administration (FDA) approval of novel therapeutic medicin...

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Bibliographic Details
Main Author:	Gia-Bao Truong (20173121) (author)
Other Authors:	Thanh-An Pham (9272072) (author), Van-Thinh To (18372042) (author), Hoang-Son Lai Le (20173124) (author), Phuoc-Chung Van Nguyen (19540346) (author), The-Chuong Trinh (19540352) (author), Tieu-Long Phan (18372039) (author), Tuyen Ngoc Truong (13803452) (author)
Published:	2024
Subjects:	Biophysics Biochemistry Medicine Cell Biology Molecular Biology Pharmacology Biotechnology Cancer Biological Sciences not elsewhere classified Chemical Sciences not elsewhere classified two optimization approaches optimization results yielded rdk7 fingerprints using local bayesian optimization inhibitory potential using reliably limiting vegfr qsar model constructed initial data set 792 ± 0 binding activity threshold 50 </ sub bayesian optimization implemented using r </ huge potential binding site binding affinity 2 activity − 7 urgent need significant targets predicted pic ongoing food molecular docking mol ). latent space including cys919 important residues gradient ascent generated molecules external validation drug administration determination (< chemical space auc value anticancer medications >< sup 90 kcal 4asd complex
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Discovery of Vascular Endothelial Growth Factor Receptor 2 Inhibitors Employing Junction Tree Variational Autoencoder with Bayesian Optimization and Gradient Ascent

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