Does Bigdata and chemists knowledge make good molecular representation? #memo #machine_learning #chemoinformatics

Here is an exciting article published by Alpha A. Lee et al in ACS journal. And the article is freely accessible. URL is below. https://pubs.acs.org/doi/pdf/10.1021/acs.jcim.0c00193 They compared the performance of several molecular fingerprints for QSAR task. It is interesting for me that they used not only traditional ECFP like fingerprint but also ‘CAS fingerprint’. Regarding