Sanitize It Yourself: Web-based molecular sanitization for machine-generated chemical structures
Naruki Yoshikawa, Kentaro Rikimaru, Kazuki Z. Yamamoto · 2021
Many computer-aided drug design (CADD) methods using deep learning have recently been proposed to explore the chemical space toward novel scaffolds efficiently. However, there is a tradeoff between the ease of generating novel structures and the chemical feasibility of structural formulas. To overcome the limitations of computational filtering, we have implemented a web-based software in which users can share and evaluate computer-generated compounds. The web service is available at https://sanitizer.chemical.space/.