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Dec 17, 2020;10 (73): 45189-45198.

cheML.io: an online database of ML-generated molecules.

Rustam Zhumagambetov, Daniyar Kazbek, Mansur Shakipov, Daulet Maksut, Vsevolod A Peshkov, Siamac Fazli
Author Information
  1. Rustam Zhumagambetov: Department of Computer Science, School of Engineering and Digital Sciences, Nazarbayev University Nur-Sultan Kazakhstan siamac.fazli@nu.edu.kz. ORCID
  2. Daniyar Kazbek: Department of Computer Science, School of Engineering and Digital Sciences, Nazarbayev University Nur-Sultan Kazakhstan siamac.fazli@nu.edu.kz.
  3. Mansur Shakipov: Department of Computer Science, School of Engineering and Digital Sciences, Nazarbayev University Nur-Sultan Kazakhstan siamac.fazli@nu.edu.kz.
  4. Daulet Maksut: Department of Computer Science, School of Engineering and Digital Sciences, Nazarbayev University Nur-Sultan Kazakhstan siamac.fazli@nu.edu.kz.
  5. Vsevolod A Peshkov: Department of Chemistry, School of Sciences and Humanities, Nazarbayev University Nur-Sultan Kazakhstan vsevolod.peshkov@nu.edu.kz. ORCID
  6. Siamac Fazli: Department of Computer Science, School of Engineering and Digital Sciences, Nazarbayev University Nur-Sultan Kazakhstan siamac.fazli@nu.edu.kz. ORCID
PMID: 35516285 DOI: 10.1039/d0ra07820d

Abstract

Several recent ML algorithms for 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.

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Journal Article
Article has an altmetric score of 6

Word Cloud

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