Sanitize It Yourself: Web-based molecular sanitization for machine-generated chemical structures

13 December 2021, Version 2
This content is a preprint and has not undergone peer review at the time of posting.

Abstract

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/.

Keywords

CADD
Chemical Space
chemical structure sanitization
Human Computation
Molecular Generative Models

Supplementary weblinks

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