Deep Learning for Protein-Ligand Docking: Are We There Yet?

no code implementations • 23 May 2024 • Alex Morehead, Nabin Giri, Jian Liu, Jianlin Cheng

The effects of ligand binding on protein structures and their in vivo functions carry numerous implications for modern biomedical research and biotechnology development efforts such as drug discovery.

Drug Discovery

Deep learning for reconstructing protein structures from cryo-EM density maps: recent advances and future directions

no code implementations • 16 Sep 2022 • Nabin Giri, Raj S. Roy, Jianlin Cheng

Cryo-Electron Microscopy (cryo-EM) has emerged as a key technology to determine the structure of proteins, particularly large protein complexes and assemblies in recent years.

DRLComplex: Reconstruction of protein quaternary structures using deep reinforcement learning

1 code implementation • 26 May 2022 • Elham Soltanikazemi, Raj S. Roy, Farhan Quadir, Nabin Giri, Alex Morehead, Jianlin Cheng

Utilizing true contacts as input, DRLComplex achieved high average TM-scores of 0. 9895 and 0. 9881 and a low average interface RMSD (I_RMSD) of 0. 2197 and 0. 92 on the two datasets, respectively.

reinforcement-learning Reinforcement Learning (RL) +1