EleKit measures the similarity of electrostatic potentials between a small molecule and a protein.
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Updated
Nov 27, 2019 - Python
EleKit measures the similarity of electrostatic potentials between a small molecule and a protein.
EleKit2 computes the electrostatic complementarity between a docked ligand and its protein receptor
A program analyzing 3D protein structures from PDB to generate 2D binding motifs
3D diverse conformers generation using rdkit
Create scoring functions from simulation data.
A python tool for Classification of ligand conformations based on Torsion angles
This is a work to improve molecular docking speed. Normally docking a ligand on a target protein is done with some very complex functions and it is often slow. This work uses Neural Networks to model ligands on target proteins to measure whether they are active or not.
AnnapuRNA: a scoring function for predicting RNA-small molecule interactions.
A Consensus Docking Plugin for PyMOL
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