ligand-screening

There are 1 repository under ligand-screening topic.

MobleyLab / drug-computing
Educational materials for, and related to, UC Irvine's Drug Discovery Computing Techniques course (PharmSci 175/275), currently taught by David Mobley.
drug-discovery python molecular-dynamics molecular-dynamics-simulation monte-carlo docking ligand-screening solubility teaching-materials educational-software
Language:Jupyter Notebook 135
rxdock / rxdock
RxDock is a fork of rDock. Note: the latest code is under development. Please do git checkout patched-rdock after clone if you want patched rDock. [IMPORTANT NOTE: pull requests should be posted on GitLab, this is a read-only source code mirror]
docking molecular-docking virtual-screening ligand-screening drug-discovery protein-drug-interactions protein-ligand-docking protein-ligand-interactions protein-ligand-binding-conformation protein-ligand-interfaces cxx cxx11 python python3
Language:C++ 67
rasbt / screenlamp
screenlamp is a Python toolkit for hypothesis-driven virtual screening
virtual-screening drug-discovery python ligand-screening computational-biology bioinformatics docking computational-chemistry pharmacometrics
Language:Python 22
NRGlab / FlexAID
Flexible Artificial Intelligence Docking
docking molecular-docking protein-ligand-docking ligand-screening protein-ligand-binding-conformation protein-ligand-interactions protein-ligand-interfaces
Language:C 15
ccp4 / dimple
:large_blue_diamond: MX pipeline. Refinement and ligand screening.
ligand-screening macromolecular-crystallography crystallography ccp4
Language:Python 5
jrem-chem / GPCRLigNet
Code for an artificial neural net classifier of small molecule GPCR activity
gpcr high-throughput-screening ligand-screening machine-learning
Language:PureBasic 4
gautammalik-git / AutoDockPipeline
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!
automation docking docking-library drug-design ligand-screening python virtual-screening computational-chemistry
Language:Python 3
gautammalik-git / AutoDock-GPU-Pipeline
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.
docking drug-design high-throughput-screening ligand-screening docking-library pipeline autodock-gpu
Language:Python 2
luqmanzaceria / ligand-docking-script
Computational Drug Screening Platform
autodock-vina autodocktools computational-chemistry ligand-screening pubchem ranking
Language:Python 1
Amirreza-Mousavi / FjTAL_Virtual_Screening_QND
A quick and dirty virtual screening task for potential ligands of Flavobacterium johnsoniae Tyrosine Ammonia Lyase (FjTAL)
molecular-docking autodock-vina virtual-screening ligand-receptor r shell ligand-receptor-interaction ligand-screening
Language:Shell 0
lmorency / FlexAID
Flexible Artificial Intelligence Docking
docking protein-ligand-docking protein-ligand-interactions protein-ligand-binding-conformation ligand-screening
Language:C 0
marinadunn / covid19-drug-screening-ML
Developed as part of the Lawrence Livermore National Laboratory Data Science Summer Institute 2022 Challenge Problem. Screening molecular inhibitors for SARS-CoV-2 protein targets with Deep Learning Models.
3d-molecules-models chemistry covid-19 covid19-data deep-learning fusion ligand-screening molecular-simulation protein-structure sars-cov-2 llnl llnl-open-source scikit-learn tensorflow2
Language:Jupyter Notebook 0
carlesperez94 / PELERunner
Python program to run several PELE simulations in a very authomaticall way
simulations pele ligand-screening virtual-screening dataanalysis structural-biology
Language:Python
rchirravurivenkata / Protein-Docking-
To identify the lowest (relatively) energy docking sites for a particular ligand using one-dimensional search.
protein molecular-modeling ligand-screening rprogramming energy-simulation bioinformatics-algorithms
Language:R
salilab / ligscore
Web service for scoring protein-ligand complexes
protein-structure web-service ligand-screening
Language:Python
YogiOnBioinformatics / ChemInformatics-Machine-Learning-with-NNScore-2.0
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
machine-learning neural-network proteomics ligand-screening python pseudocode descriptors features-extraction protein pdb
Language:Python

ligand-screening

MobleyLab / drug-computing

rxdock / rxdock

rasbt / screenlamp

NRGlab / FlexAID

ccp4 / dimple

jrem-chem / GPCRLigNet

gautammalik-git / AutoDockPipeline

gautammalik-git / AutoDock-GPU-Pipeline

luqmanzaceria / ligand-docking-script

Amirreza-Mousavi / FjTAL_Virtual_Screening_QND

lmorency / FlexAID

marinadunn / covid19-drug-screening-ML

carlesperez94 / PELERunner

rchirravurivenkata / Protein-Docking-

salilab / ligscore

YogiOnBioinformatics / ChemInformatics-Machine-Learning-with-NNScore-2.0