Druggability prediction of protein conformations using convolutional neural networks

Check the web app here: Ensemble Docking + CNN Poster

Briefly...

We implemented a machine learning model to predict which protein conformations will perform the best in a virtual screening experiment.

🗂 About this repository

This repository includes the source code of our interactive scientific poster developed using python and Dash and deployed on Heroku.

👥 Authors

• Joel Ricci-López: CICESE Research Center, Ensenada, México
• Sergio A. Aguila: CNyN, UNAM, Ensenada, México
• Carlos A. Brizuela: CICESE Research Center, Ensenada, México

✅ Acknowledgements

• LANCAD-UNAM-DGTIC-286 and PAPIIT-DGAPA-UNAM-IG200320grants
• CAB and JRL acknowledge the support of CONACyT under grant A1-S-20638
• JRL was supported by the Programa de Doctorado en Nanociencias at CICESE and byCONACyT.
• This paper participated in the #LatinXChem virtual conference (2021). Thanks to LatinXChem for promoting science across the world.