Issue 73, 2020

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

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.

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

Supplementary files

Article information

Article type
Paper
Submitted
12 Sep 2020
Accepted
11 Dez 2020
First published
22 Dez 2020
This article is Open Access
Creative Commons BY-NC license

RSC Adv., 2020,10, 45189-45198

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

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

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