Fast calculation of hydrogen-bond strengths and free energy of hydration of small molecules

por Ghiandoni, Gian Marco, Caldeweyher, Eike
Publicado 2023

pIChemiSt — Free Tool for the Calculation of Isoelectric Points of Modified Peptides

por Frolov, Andrey I., Chankeshwara, Sunay V., Abdulkarim, Zeyed, Ghiandoni, Gian Marco
Publicado 2022

Enhancing reaction-based de novo design using a multi-label reaction class recommender

por Ghiandoni, Gian Marco, Bodkin, Michael J., Chen, Beining, Hristozov, Dimitar, Wallace, James E. A., Webster, James, Gillet, Valerie J.
Publicado 2020

RENATE: A Pseudo‐retrosynthetic Tool for Synthetically Accessible de novo Design

por Ghiandoni, Gian Marco, Bodkin, Michael J., Chen, Beining, Hristozov, Dimitar, Wallace, James E. A., Webster, James, Gillet, Valerie J.
Publicado 2021