Instant JChem as a basis to construct a customized database to store biological activity data
Instant JChem was customized to create a simple, versatile and efficient database to store biological activity data associated to small molecules for Drug Discovery projects. The database has both a single-compound view as well as a list view, is fully searchable (both by chemical structure as well as by any kind of data) and each view can be easily adapted to show the data that is necessary. Data aggregation (for example, averaging of data from the same experiment) is automatically performed according to predetermined rules for each type of biological data (for example, IC50s are averaged, but PK results are not). For loading the data we used simple Excel (biological data) or sd (loading of compounds) files. Because of its simplicity, versatility and easy adaptability to different needs, the system is very well suited for smaller biotech companies such as iTeos.