ligand-screening
There are 16 repositories 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.
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]
rasbt/screenlamp
screenlamp is a Python toolkit for hypothesis-driven virtual screening
NRGlab/FlexAID
Flexible Artificial Intelligence Docking
ccp4/dimple
:large_blue_diamond: MX pipeline. Refinement and ligand screening.
jrem-chem/GPCRLigNet
Code for an artificial neural net classifier of small molecule GPCR activity
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!
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.
luqmanzaceria/ligand-docking-script
Computational Drug Screening Platform
Amirreza-Mousavi/FjTAL_Virtual_Screening_QND
A quick and dirty virtual screening task for potential ligands of Flavobacterium johnsoniae Tyrosine Ammonia Lyase (FjTAL)
lmorency/FlexAID
Flexible Artificial Intelligence Docking
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.
carlesperez94/PELERunner
Python program to run several PELE simulations in a very authomaticall way
rchirravurivenkata/Protein-Docking-
To identify the lowest (relatively) energy docking sites for a particular ligand using one-dimensional search.
salilab/ligscore
Web service for scoring protein-ligand complexes
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