Searching analogs to compounds with the known activity is helpful in hit expansion and repurposing projects. ChEMBL database has become an important reference tool containing an information on binding, ADME/T, and pharmacologics of small molecules. As reference set, we have selected only compounds labeled as "active" and assays with high confidence score from ChEMBL database.
From our Screening collection, we have selected the compounds similar to the references from ChEMBL (Tanimoto similarity coefficient 0.6 and higher, Morgan 2 fingerprints, 1024 bit), ChEMBL analogs. Additionally, we have prepared a library of ChEMBL actives as a separate set. You can download both sets from the website. For other similarity options for ChEMBL analogs, please contact us at firstname.lastname@example.org.