Machine learning for identification of silylated derivatives from mass spectra
Abstract Motivation: Compound structure identification is using increasingly more sophisticated computational tools, among which machine learning tools are a recent…
Molecular fingerprints
The polypharmacology browser: a web-based multi-fingerprint target prediction tool using ChEMBL bioactivity data
Abstract Background: Several web-based tools have been reported recently which predict the possible targets of a small molecule by similarity…