Web service for scoring protein-ligand complexes
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Updated
Oct 13, 2024 - Python
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ligand-screening
Here are 8 public repositories matching this topic...
This pipeline facilitates setting up ligand docking against a protein using AutoDock-GPU. It streamlines the process of docking a ligand library onto a protein structure, leveraging the enhanced performance of AutoDock-GPU for faster results.
pipeline
docking
drug-design
ligand-screening
docking-library
high-throughput-screening
autodock-gpu
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May 13, 2024 - Python
Your one-stop solution for protein-ligand docking. This pipeline simplifies molecular docking, helping researchers study protein-ligand interactions efficiently. It offers clear instructions and customizable options for easy virtual screening. Simplify drug discovery, explore confidently!
python
automation
computational-chemistry
docking
drug-design
ligand-screening
docking-library
virtual-screening
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Updated
Mar 19, 2024 - Python
Computational Drug Screening Platform
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Dec 20, 2023 - Python
🔷 MX pipeline. Refinement and ligand screening.
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May 19, 2023 - Python
Python program to run several PELE simulations in a very authomaticall way
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Mar 28, 2020 - Python
Project in the Durrant Lab at UPitt that wanted to re-use code from a previous neural network ligand-protein interaction software to extract features for ML
python
machine-learning
neural-network
pdb
protein
proteomics
pseudocode
ligand-screening
descriptors
features-extraction
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Mar 15, 2019 - Python
screenlamp is a Python toolkit for hypothesis-driven virtual screening
python
bioinformatics
computational-biology
computational-chemistry
drug-discovery
docking
pharmacometrics
ligand-screening
virtual-screening
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Mar 19, 2018 - Python
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