cheML.io: an online database of ML-generated molecules |
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| Authors: | Rustam Zhumagambetov Daniyar Kazbek Mansur Shakipov Daulet Maksut Vsevolod A. Peshkov Siamac Fazli |
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| Affiliation: | Department of Computer Science, School of Engineering and Digital Sciences, Nazarbayev University, Nur-Sultan Kazakhstan.; Department of Chemistry, School of Sciences and Humanities, Nazarbayev University, Nur-Sultan Kazakhstan, |
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| Abstract: | Several recent ML algorithms for de novo molecule generation have been utilized to create an open-access database of virtual molecules. 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 users to browse the data 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. For the case of a specific search leading to insufficient results, users are able to create new molecules on demand. These newly created molecules will be added to the existing database and as a result, the content as well as the diversity of the database keeps growing in line with the user''s requirements.Several recent ML algorithms for de novo molecule generation have been utilized to create an open-access database of virtual molecules. |
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