|
|||||
|
|
Introducing a Chemically Intuitive Core-Substituent Fingerprint Designed to Explore Structural Requirements for Effective Similarity Searching and Machine Learning |
|
| Authors: | Tiago Janela,Kosuke Takeuchi,Jü rgen Bajorath |
| Affiliation: | Department of Life Science Informatics and Data Science, B-IT, LIMES Program Unit Chemical Biology and Medicinal Chemistry, Rheinische Friedrich-Wilhelms-Universität, Friedrich-Hirzebruch-Allee 6, D-53115 Bonn, Germany; (T.J.); (K.T.) |
| Abstract: | |
| Keywords: | molecular fingerprints structural features similarity searching compound classification machine learning |