这是一个基于AutoDock-GPU的自动化批量对接程序，只需输入小分子的smiles结构文档（支持批量输入）并且提供蛋白质的网格文件（maps.fld）即可自动完成小分子预处理，分子对接，结果提取等步骤。This project is an automated batch docking pipeline built on AutoDock-GPU, designed to streamline virtual screening workflows.
☆21Oct 13, 2025Updated 5 months ago
Alternatives and similar repositories for BatchDocking--Automated_Workflow_Based_on_AutoDock-GPU
Users that are interested in BatchDocking--Automated_Workflow_Based_on_AutoDock-GPU are comparing it to the libraries listed below. We may earn a commission when you buy through links labeled 'Ad' on this page.
Sorting:
- 中药网络药理学，包括预后基因筛选，分子对接，分子验证，各类图表的绘制等，设计了Python和R语言两种版本。The whole process of TCM network pharmacology, including prognostic gene screening,…☆23Nov 20, 2025Updated 4 months ago
- ☆17Jan 10, 2024Updated 2 years ago
- ☆10Jul 9, 2024Updated last year
- Predicting small molecule and RNA target interactions using deep neural networks (Nature Biotechnology, 2026)☆52Jan 5, 2026Updated 2 months ago
- This repository contains code for the evaluation of epithelial-to-mesenchymal transition states in cancer.☆13Jan 24, 2023Updated 3 years ago
- Open source password manager - Proton Pass • AdSecurely store, share, and autofill your credentials with Proton Pass, the end-to-end encrypted password manager trusted by millions.
- 专为NewBie image Exp0.1 模型打造的现代化ComfyUI Web 前端 / A modern ComfyUI web frontend built specifically for the NewBie Image Exp0.1 model.☆37Jan 19, 2026Updated 2 months ago
- RA Synovial Single-cell Multimodal Cell Atlas☆20Mar 6, 2024Updated 2 years ago
- Highly parallel molecular docking pipeline using Vina-GPU (dockerized) + AutoDock Vina CPU☆17Nov 19, 2024Updated last year
- The source code for the new version of the EMBL-EBI BioSamples database☆16Mar 19, 2026Updated last week
- Autodock/Vina plugin for PyMol by Daniel Seeliger☆28Oct 23, 2017Updated 8 years ago
- Using traditional machine learning and deep learning methods to predict stuff from TCGA pathology slides.☆18Sep 24, 2018Updated 7 years ago
- Human Muscle Ageing Cell Atlas☆20Mar 8, 2024Updated 2 years ago
- ☆24Feb 20, 2025Updated last year
- ☆21Mar 4, 2024Updated 2 years ago
- GPU virtual machines on DigitalOcean Gradient AI • AdGet to production fast with high-performance AMD and NVIDIA GPUs you can spin up in seconds. The definition of operational simplicity.
- graph generative model for molecule☆42Dec 17, 2019Updated 6 years ago
- Bioinformatics tools for Python☆26Feb 11, 2026Updated last month
- ☆38Nov 26, 2025Updated 4 months ago
- ☆30May 2, 2024Updated last year
- SPaMD (Scalable Parallel Materials/Molecular Design/Dynamics Studio) is an integrated software platform developed by the research group o…☆30Apr 29, 2025Updated 11 months ago
- ☆64Mar 11, 2023Updated 3 years ago
- Code accompanying the paper "Deep reinforcement learning for multiparameter optimization in de novo drug design"☆72Apr 5, 2021Updated 4 years ago
- A Python spider for TCMSP☆44Feb 24, 2026Updated last month
- ☆37Feb 16, 2026Updated last month
- GPU virtual machines on DigitalOcean Gradient AI • AdGet to production fast with high-performance AMD and NVIDIA GPUs you can spin up in seconds. The definition of operational simplicity.
- 机器学习实战项目，主要运用于各个行业中的需求，实现分类、回归预测分析，主要运用：线性回归、逻辑回归、决策树、聚类分析、支持向量机、朴素贝叶斯、主成分分析等算法；☆55Mar 7, 2024Updated 2 years ago
- ☆40Jul 14, 2023Updated 2 years ago
- 二开项目，多模态 AI 视频分析、本地/云端双引擎 (支持 Ollama 与 OpenAI 兼容 API)、智能关键帧提取与画质分析、高性能音频转录 (Whisper)、AI 摘要报告与动态媒体生成 (视频/GIF)、集成化 WebUI 与实时流式响应、自动化环境配置与系统…☆87Dec 29, 2025Updated 3 months ago
- A Sequence Generation Model for Reaction Diagram Parsing☆109Sep 18, 2023Updated 2 years ago
- ☆49Jun 24, 2022Updated 3 years ago
- ☆45Jan 11, 2024Updated 2 years ago
- 癌症相关学习内容☆50Aug 9, 2019Updated 6 years ago
- Package for storage and analysis of virtual screenings run with AutoDock-GPU and AutoDock Vina☆60Mar 16, 2026Updated last week
- This repository holds the scripts used to analyze the data presented in "A multi-omic single-cell landscape of human gynecologic malignan…☆50Nov 10, 2023Updated 2 years ago
- Managed hosting for WordPress and PHP on Cloudways • AdManaged hosting with the flexibility to host WordPress, Magento, Laravel, or PHP apps, on multiple cloud providers. Cloudways by DigitalOcean.
- quantitative PCR analysis in the tidyverse☆56May 31, 2024Updated last year
- Data files and code for analysis of single-cell ccRCC data for the manuscript "Tumor-Specific Cell Populations in Clear Cell Renal Carcin…☆53Feb 16, 2026Updated last month
- an integrated tool for molecular docking and virtual screening☆78Jun 19, 2025Updated 9 months ago
- A Python tool that automatically cleans, completes, and standardizes BibTeX entries using LLMs and web search.☆174Mar 18, 2026Updated last week
- R package for pathway analysis in scRNA-seq data☆78Aug 17, 2024Updated last year
- (Windows) AMDock: Assisted molecular docking with AutoDock4 and AutoDockVina☆69Aug 1, 2022Updated 3 years ago
- R implementation of MULTI-seq sample classification workflow☆65Nov 22, 2023Updated 2 years ago