ligand-screening

There are 19 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.

    Language:Jupyter Notebook14991843

  • 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]

    Language:C++682019

  • rasbt/screenlamp

    screenlamp is a Python toolkit for hypothesis-driven virtual screening

    Language:Python224111

  • NRGlab/FlexAID

    Flexible Artificial Intelligence Docking

    Language:C174011

  • ccp4/dimple

    :large_blue_diamond: MX pipeline. Refinement and ligand screening.

    Language:Python6595

  • 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!

    Language:Python5100

  • 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.

    Language:Python4110

  • jrem-chem/GPCRLigNet

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

    Language:PureBasic4110

  • Prospero1988/AutoDock_vina_pipeline

    This repository provides an automated docking solution for ligands and receptor proteins using AutoDock Vina and P2Rank, enhanced with a Streamlit-based web interface for simple and intuitive browser-based operation. It supports high-throughput workflows and includes SLURM integration for advanced task management while remaining easy to use locally

    Language:Python4101

  • luqmanzaceria/ligand-docking-script

    Computational Drug Screening Platform

    Language:Python1100

  • Amirreza-Mousavi/FjTAL_Virtual_Screening_QND

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

    Language:Shell0100

  • Gopinath-Murugan/Openbabel-Automation

    This automation script facilitates the conversion of chemical compounds from one file format to another using Open Babel.

    Language:Shell00

  • lmorency/FlexAID

    Flexible Artificial Intelligence Docking

    Language:C0100

  • 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.

    Language:Jupyter Notebook0200

  • aksingh135/GPCR-ligand-screening

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

    Language:Jupyter Notebook10

  • carlesperez94/PELERunner

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

    Language:Python10

  • rchirravurivenkata/Protein-Docking-

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

    Language:R00

  • salilab/ligscore

    Web service for scoring protein-ligand complexes

    Language:Python40

  • 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

    Language:Python10