Figure serves as a functional diagram to explain the integration. However, the actual integration is done as an extension to CompoundDB4j , which already integrates ChEMBL and DrugBank in a Neo4j (Neo4j) database. Graph databases enable the creation of complex queries that involve many connections, as compared to relational databases. As we are dealing with heterogeneous data sources, graph databases make pre-processing, filtering, etc. seamless and extremely adaptable to changing requirements of retrieval without needing to change fundamental storage paradigms . The remaining databases are also integrated using cypher queries via intermediate CSV/TSV format subsets of them. The GitHub code can be used to completely regenerate the Neo4j integrated database, and also contains the cypher queries used to merge the individual datasets to get the final set of trials and the associated entities used to generate the final feature set. For a detailed programmatic workflow of the integration of the individual databases, the fields extracted from each, and the final construction of the data set, see Section S1 of Supporting Information.