Several datasets for generation of a library and UMAP analyses.

Figshare 2026 Dataset Open access

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Authors: Basile Parmelli, Thijs Stuyver
DOI: 10.6084/m9.figshare.31264441
Cited by: 0

Abstract

Datasets from PubChem database for the generation of a combinatorial library; several datasets for UMAP analyses with the aim of predicting cytotoxicity of Ru(II) complexes. This is linked to the Github repository of the project and to a research article on the topic.

Fields of Study & Subjects

Computational Drug Discovery Methods Metal complexes synthesis and properties Machine Learning in Materials Science

Publication details

Journal / source
Figshare
Publication date
1 January 2026
Document type
Dataset