December 9th 2021

CARE paper published in JCIM: Modeling of protein-small molecule complexes with HADDOCK

CARE paper published in JCIM: Modeling of protein-small molecule complexes with HADDOCK

CARE partners of the University of Utrecht studied the interactions between compounds and protein receptors using a new protocol in HADDOCK (High Ambiguity Driven DOCKing). Compound-protein interactions are a crucial task in drug discovery and HADDOCK is an integrative modeling platform which incorporates homology information for both, compounds and protein receptors. The protocol developed with HADDOCK incorporates all the lessons that the research team has learned over 3 years. Ultimately, the scientists developed two protocols and benchmarked their performance.

To learn more, read the paper in Journal of Chemical Information and Modeling: Shape-Restrained Modeling of Protein-Small Molecule Complexes with High Ambiguity Driven DOCKing