As a first step, molecular fingerprints were calculated for the extracted molecular structures to create a Lucene search index using Apache Lucene in the following manner. Fingerprints (FP) were calculated by the respective toolkit libraries as shown in Table . These fingerprints were then stored for each molecule as a "document" in a Lucene index, providing the necessary fingerprint index of the molecules. The fingerprint of the substructure query was then calculated in the same way, followed by searching the Lucene index for candidates. In a second step, the resulting candidate compounds were filtered by ABAS graph-based substructure search from above.