Kickstart a Chemical Graph Database
Blog post from Neo4j
The author of the text is a back-end developer at CytoSMART who has created a chemical graph database using Neo4j. The database contains a merge of three datasets: PubChem, NCI60, and ChEMBL. It includes six types of nodes: compound, synonym, cell line, measurement, experiment, and relation. The database is designed to store information about compounds, their synonyms, cell lines, measurements, experiments, and relations between them. The author provides instructions on how to download the dataset and set it up in Neo4j, which can be done in under an hour with minimal waiting time. The process requires 120 GB of free memory and is recommended for users who want to create their own database.
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