ligand-screening 开源项目推荐（21 个）

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

Prospero1988 /AutoDock_vina_pipeline

本仓库提供基于 AutoDock Vina 和 P2Rank 的配体与受体蛋白自动对接方案，并配有基于 Streamlit 的 Web 界面，可在浏览器中简单直观地操作。支持高通量工作流，并集成 SLURM 以实现高级任务管理，同时在本地使用也很方便

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!

jrem-chem /GPCRLigNet

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

ccp4 /dimple

🔷 MX pipeline. Refinement and ligand screening.

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.

LeBonhommePharma /FlexAID

Flexible Artificial Intelligence Docking

vallenderlab /mu-paper-dataviz

Data visualization for Zhang, et al.

luqmanzaceria /ligand-docking-script

Computational Drug Screening Platform

taka78 /ultidock

Ultidock: An Open-Source Docking Pipeline with GPU Acceleration, Automated Cavity Detection, and Molecular Dynamics Integration

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

Amirreza-Mousavi /FjTAL_Virtual_Screening_QND

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

aksingh135 /GPCR-ligand-screening

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

salilab /ligscore

Web service for scoring protein-ligand complexes

Gopinath-Murugan /Openbabel-Automation

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

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.

rchirravurivenkata /Protein-Docking-

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