no code implementations • 23 Aug 2021 • Rishal Aggarwal, Akash Gupta, U Deva Priyakumar
Protein-ligand complex structures have been utilised to design benchmark machine learning methods that perform important tasks related to drug design such as receptor binding site detection, small molecule docking and binding affinity prediction.
2 code implementations • Journal of Chemical Information and Modeling 2021 • Rishal Aggarwal, Akash Gupta, Vineeth Chelur, C. V. Jawahar, and U. Deva Priyakumar
A structure-based drug design pipeline involves the development of potential drug molecules or ligands that form stable complexes with a given receptor at its binding site.
