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ligand-screening

Here are 17 public repositories matching this 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.

python monte-carlo molecular-dynamics solubility molecular-dynamics-simulation drug-discovery docking ligand-screening teaching-materials educational-software

Updated Feb 28, 2024
Jupyter Notebook

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]

python cxx protein-ligand-docking python3 drug-discovery docking ligand-screening protein-ligand-interactions virtual-screening cxx11 protein-ligand-binding-conformation protein-ligand-interfaces molecular-docking protein-drug-interactions

Updated Aug 23, 2022
C++

rasbt / screenlamp

screenlamp is a Python toolkit for hypothesis-driven virtual screening

python bioinformatics computational-biology computational-chemistry drug-discovery docking pharmacometrics ligand-screening virtual-screening

Updated Mar 19, 2018
Python

NRGlab / FlexAID

Flexible Artificial Intelligence Docking

protein-ligand-docking docking ligand-screening protein-ligand-interactions protein-ligand-binding-conformation protein-ligand-interfaces molecular-docking

Updated Aug 23, 2021
C

ccp4 / dimple

🔷 MX pipeline. Refinement and ligand screening.

crystallography ligand-screening macromolecular-crystallography ccp4

Updated May 19, 2023
Python

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!

python automation computational-chemistry docking drug-design ligand-screening docking-library virtual-screening

Updated Mar 19, 2024
Python

jrem-chem / GPCRLigNet

Code for an artificial neural net classifier of small molecule GPCR activity

machine-learning ligand-screening high-throughput-screening gpcr

Updated Mar 5, 2023
PureBasic

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.

pipeline docking drug-design ligand-screening docking-library high-throughput-screening autodock-gpu

Updated Nov 19, 2024
Python

luqmanzaceria / ligand-docking-script

Computational Drug Screening Platform

computational-chemistry ranking pubchem ligand-screening autodocktools autodock-vina

Updated Dec 20, 2023
Python

rchirravurivenkata / Protein-Docking-

To identify the lowest (relatively) energy docking sites for a particular ligand using one-dimensional search.

protein ligand-screening rprogramming bioinformatics-algorithms molecular-modeling energy-simulation

Updated Mar 16, 2019
R

lmorency / FlexAID

Flexible Artificial Intelligence Docking

protein-ligand-docking docking ligand-screening protein-ligand-interactions protein-ligand-binding-conformation

Updated Apr 29, 2020
C

Amirreza-Mousavi / FjTAL_Virtual_Screening_QND

A quick and dirty virtual screening task for potential ligands of Flavobacterium johnsoniae Tyrosine Ammonia Lyase (FjTAL)

shell r ligand-screening virtual-screening molecular-docking autodock-vina ligand-receptor ligand-receptor-interaction

Updated Feb 20, 2022
Shell

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.

deep-learning chemistry scikit-learn protein-structure fusion molecular-simulation ligand-screening 3d-molecules-models llnl tensorflow2 covid-19 sars-cov-2 covid19-data llnl-open-source

Updated May 20, 2023
Jupyter Notebook

salilab / ligscore

Web service for scoring protein-ligand complexes

protein-structure ligand-screening web-service

Updated Oct 13, 2024
Python

aksingh135 / GPCR-ligand-screening

GPR119 ligand screening using computational techniques. (Jan - Dec 2023)

machine-learning chemoinformatics ligand-screening

Updated Feb 8, 2024
Jupyter Notebook

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

python machine-learning neural-network pdb protein proteomics pseudocode ligand-screening descriptors features-extraction

Updated Mar 15, 2019
Python

carlesperez94 / PELERunner

Python program to run several PELE simulations in a very authomaticall way

structural-biology simulations ligand-screening virtual-screening dataanalysis pele

Updated Mar 28, 2020
Python

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