Split PROTAC molecule to 3 compornents with protac_splitter #RDKit #cheminfomratics #memo #python Proteolysis-targeting chimeras (PROTACs) are one of the interesting modalities in these days because the modality can engage protein of interest (POI) and E3 ubiquitin ligase and then causes degradation of POI. PROTAC molecules are build from 3 components, POI binder, Linker and E3 binder. So chemists and cheminformatitian would like to analyse these molecules by each compornents. However sometime it's difficult to split molecule to these components.

Split PROTAC molecule to 3 compornents with protac_splitter #RDKit #cheminfomratics #memo #python

Proteolysis-targeting chimeras (PROTACs) are one of the interesting modalities in these days because the modality can engage protein of interest (POI) and E3 ubiquitin ligase and then causes…

Considering predictive models for using cheminfomratics tasks #cheminfomratics #memo #journal In this, year my role is changed from resarcher to manager. It's really big change for　better or worse... Fortunately I'm still working in cheminformatics field 🙂 And in this year I could have an opportunity to have a hands on training at CBI annual meeting. I and my collegaue disclosed the materials on github. The topic is making predictive model with Deep learing based algorithm 'chemprop' and fine tune the model with ADMET dataset which came from…

Considering predictive models for using cheminfomratics tasks #cheminfomratics #memo #journal

In this, year my role is changed from resarcher to manager. It's really big change for　better or worse... Fortunately I'm still working in cheminformatics field 🙂 And in this year I could have an…