970 Million Druglike Small Molecules for Virtual Screening in the Chemical Universe Database GDB-13
A summary of the 2009 JACS paper by Blum and Reymond introducing the GDB-13 database, an enumeration of nearly one billion druglike small molecules …
Molecular-Datasets
2 posts tagged with molecular-datasets.
Beyond 2D: Exploring the GEOM Dataset for 3D Molecular Conformer Generation
Learn how GEOM transforms 2D molecular graphs into dynamic 3D conformer ensembles for molecular machine learning applications.