TY  - JOUR
A1  - Isigkeit, Laura
A1  - Chaikuad, Apirat
A1  - Merk, Daniel
T1  - A consensus compound/bioactivity dataset for data-driven drug design and chemogenomics
T2  - Molecules
N2  - Publicly available compound and bioactivity databases provide an essential basis for data-driven applications in life-science research and drug design. By analyzing several bioactivity repositories, we discovered differences in compound and target coverage advocating the combined use of data from multiple sources. Using data from ChEMBL, PubChem, IUPHAR/BPS, BindingDB, and Probes & Drugs, we assembled a consensus dataset focusing on small molecules with bioactivity on human macromolecular targets. This allowed an improved coverage of compound space and targets, and an automated comparison and curation of structural and bioactivity data to reveal potentially erroneous entries and increase confidence. The consensus dataset comprised of more than 1.1 million compounds with over 10.9 million bioactivity data points with annotations on assay type and bioactivity confidence, providing a useful ensemble for computational applications in drug design and chemogenomics.
KW  - big data
KW  - data curation
KW  - medicinal chemistry
KW  - machine learning
KW  - de novo design
Y1  - 2022
UR  - http://publikationen.ub.uni-frankfurt.de/frontdoor/index/index/docId/79579
UR  - https://nbn-resolving.org/urn:nbn:de:hebis:30:3-795795
SN  - 1420-3049
N1  - This project has received funding from the Innovative Medicines Initiative 2 Joint Undertaking (JU) under grant agreement No. 875510. The JU receives support from the European Union’s Horizon 2020 research and innovation program, EFPIA, Ontario Institute for Cancer Research, Royal Institution for the Advancement of Learning McGill University, Kungliga Tekniska Hoegskolan, and Diamond Light Source Limited.
N1  - The consensus dataset generated and analyzed in this study is freely available from Zenodo (https://zenodo.org), with the doi:10.5281/zenodo.6398019.
VL  - 27
IS  - 8, art. 2513
SP  - 1
EP  - 13
PB  - MDPI
CY  - Basel
ER  -