ligand
Here are 26 public repositories matching this topic...
A Consensus Docking Plugin for PyMOL
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Jun 10, 2024 - Python
P2Rank: Protein-ligand binding site prediction tool based on machine learning. Stand-alone command line program / Java library for predicting ligand binding pockets from protein structure.
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Jun 10, 2024 - Groovy
Python snippets for PyMOL to be run in Jupyterlab via the jupyterlab-snippets-multimenus extension.
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May 9, 2024 - HTML
Molecular Mechanics in OCaml
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Apr 19, 2024 - OCaml
NeuralMD for protein-ligand binding MD simulation
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Apr 16, 2024
AnnapuRNA: a scoring function for predicting RNA-small molecule interactions.
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Apr 5, 2024 - Python
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.
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Mar 23, 2024 - Python
Project examing sparse deep learning architectures for ligand classification.
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Feb 29, 2024 - Jupyter Notebook
ligand-based virtual screening with consensus queries
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Oct 27, 2023 - OCaml
Molecular docking is one of the molecular modeling methods that predicts the preferred orientation of one molecule (ligand) to another (receptor) when bound to each other to form a stable complex (lowest energy state).
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Aug 26, 2023
A python tool for Classification of ligand conformations based on Torsion angles
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Feb 19, 2023 - Python
Chemoinformatics tool for ligand-based virtual screening
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Jan 11, 2023 - OCaml
Web application for protein-ligand binding sites analysis and visualization
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Jan 9, 2023 - JavaScript
Create scoring functions from simulation data.
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Jun 22, 2022 - Python
3D diverse conformers generation using rdkit
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Mar 10, 2022 - Python
An R script that uses MACCS166 chemical fingerprint and calculates Jaccard Index/Tanimoto Coefficient for a list of Aspartate Racemase Ligands
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Feb 1, 2022 - R
This scripts tries to predict the bioactivity of 131 compounds related to Aspartate Racemase enzyme with the aid of decision trees and SVM
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Feb 1, 2022 - R
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