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To create the following open-access database of virtual molecules - several recent ML algorithms for de novo molecule generation have been utilized. The algorithms were trained on samples from ZINC, a free database of commercially available compounds. Generated molecules, stemming from 10 different ML frameworks, along with their calculated properties were merged into a database and coupled to a web interface, which allows you to browse the data through this website in a user-friendly and convenient manner.

ML-generated molecules with desired structures and properties can be retrieved with the help of a drawing widget. If a specific search leads to unsatisfactory results, you can create new molecules on demand. These newly created molecules will be added to the existing database. As a result, the content, as well as the diversity of the database, keeps growing in line with your specific requirements.

CheML is provided by researchers from the Departments of Computer Science and Chemistry at Nazarbayev University, Nur-Sultan.

To cite CheML, please reference:

R. Zhumagambetov, D. Kazbek, M. Shakipov, D. Maksut, V. A. Peshkov and S. Fazli, RSC Adv., 2020, 10, 45189 DOI: 10.1039/D0RA07820D.

Other works:

DTA Atlas: A massive-scale repurposing library