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autodock-vina

AutoDock Vina

bla

MD trajectories，input files, parameter files, topology files, etc.

cd-hit-fp

Clustering 2D fingerprints for high similar compounds

deepcoy

dlkcat

Deep learning and Bayesian approach applied to enzyme turnover number for the improvement of enzyme-constrained genome-scale metabolic models (ecGEMs) reconstruction

g_mmpbsa

MM-PBSA method for GROMACS. For full description, please visit homepage:

ml_pose_prediction

protein-indelmaker

PyRosetta based package to make PDB files for specified mutations, insertions and deletions

tigit

Code and data for the paper: Pinpointing the potent hits for cancer immunotherapy targeting TIGIT/PVR pathway based on XGBoost model, centroid-based virtual screening, MD simulation and DFT