predict small molecule characteristic
Spanish Team Builds Neural Network to Predict Small Molecule Characteristics
August 11, 2021 A team of researchers in Barcelona have gathered bioactivity information for a million molecules using deep machine-learning computational models and a database of experimental results. Both the experimental results and the machine learning tool are available to the community at bioactivitysignatures.org. The work originated with the Structural Bioinformatics and Network Biology laboratory at the Institute for Research in Biomedicine (IRB) in Barcelona, Spain. In May 2020, the team published in Nature Biotechnology an integration of the major chemogenomics and drug databases including ChEMBL and DrugBank (DOI: 10.1038/s41587-020-0502-7). The result is Chemical Checker (CC), a database that includes processed, harmonized, and integrated bioactivity data on more than 800,000 small molecules.