ligand
Here are 26 public repositories matching this topic...
EleKit measures the similarity of electrostatic potentials between a small molecule and a protein.
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Nov 27, 2019 - Python
EleKit2 computes the electrostatic complementarity between a docked ligand and its protein receptor
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Nov 27, 2019 - Python
Published work of mine in Pitt Biological Sciences Advising Blog about using Bioinformatics to predict Ligand-Protein interactions.
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Aug 2, 2020
A program analyzing 3D protein structures from PDB to generate 2D binding motifs
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Jul 18, 2021 - Python
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
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
3D diverse conformers generation using rdkit
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Mar 10, 2022 - Python
Create scoring functions from simulation data.
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Jun 22, 2022 - Python
Web application for protein-ligand binding sites analysis and visualization
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Jan 9, 2023 - JavaScript
Chemoinformatics tool for ligand-based virtual screening
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Jan 11, 2023 - OCaml
A python tool for Classification of ligand conformations based on Torsion angles
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Feb 19, 2023 - Python
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
ligand-based virtual screening with consensus queries
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Oct 27, 2023 - OCaml
Project examing sparse deep learning architectures for ligand classification.
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Feb 29, 2024 - Jupyter Notebook
A Consensus Docking Plugin for PyMOL
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Mar 21, 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
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