Full Workflows

• ChemFlow: ChemFlow provides a series of computational chemistry workflows designed to automatize and simplify the drug discovery pipeline and scoring function benchmarking, consisting of BASH and PYTHON scripts.
  

  

• ConveyorLC: A Parallel Virtual Screening Pipeline for Docking and MM/GSBA (standalone).
  

• DataPype: DataPype: A Fully Automated Unified Software Platform for Computer-Aided Drug Design

  

• DeepScreen: DEEPScreen utilizes deep convolutional neural networks for drug-target interaction prediction, employing compound images for virtual screening and offering high-performance interaction prediction capabilities.
  

  

• DockStream: DockStream is a docking wrapper offering access to various ligand embedders and docking backends, aimed at enhancing de novo molecular design through integration with the REINVENT platform.
  

  

• Dockey: Dockey is an integrated tool for molecular docking and virtual screening, providing a graphical user interface that simplifies the docking pipeline, including molecular preparation and interaction detection.
  

  

• Docking Python: Docking_py is a Python library that simplifies the use of Smina, vina, qvina2, and qvinaw docking software, making docking tasks more scriptable and automated.
  

  

• Dockstring: A Python package for easy molecular docking (with Vina)… machine learning..(standalone).
  

  

• DrugFlow: DrugFlow: An AI-Driven One-Stop Platform for Innovative Drug Discovery

  

  

• DrugSniffer: Drug Sniffer is a virtual screening pipeline capable of screening billions of molecules using a combination of ligand-based and structure-based methods, designed to streamline and accelerate the drug discovery process.

  

• EasyDock: EasyDock is a fully automatic pipeline for molecular docking, featuring a simple setup for using vina and gnina/smina for docking operations, intended to streamline the docking process.
  

  

• EvaluationMaster: GUI Tool for Structure-Based Virtual Screening Evaluation Analysis
  

  

• Mcule Cloud CADD Platform: Comprehensive set of drug discovery tools that can be used as LEGO bricks to build up complex workflows

  

• OpenVS: An artificial intelligence accelerated virtual screening platform for drug discovery
  

  

• Py Screener: PyScreener is a pythonic interface to virtual screening software, offering a library and tools for conducting high-throughput virtual screening (HTVS) via Python calls.
  

  

• PyRMD2Dock: Streamlining Large Chemical Library Docking with Artificial Intelligence: the PyRMD2Dock (and PyRMD) (ultralarge screening - 2023) (standalone).
  

  

• Scipion: Scipion is a framework plugin that defines objects and protocols for CHEMoinformatics, incorporating various tools from the Autodock software suite and other computational chemistry tools.
  

  

• SmartCADD: AI-QM Empowered Drug Discovery Platform with Explainability
  

  

• VFLP: VFLP (VirtualFlow for Ligand Preparation) is also part of the VirtualFlow project, focusing on preparing ligands for virtual screening tasks, utilizing the same core technology as VFVS.
  

  

• VFVS: VFVS (VirtualFlow for Virtual Screening) is part of the VirtualFlow project, a parallel workflow platform for virtual screening tasks on Linux-based clusters, tailored for large-scale virtual screenings.
  

  

• VSpipe-GUI: an Interactive Graphical User Interface for Virtual Screening and Hit Selection (examples with fragment docking...) (standalone, published 2024).
  

  

• VirtuDockDL: streamlined Python-based web platform utilizing deep learning for drug discovery
  

  

• warpDOCK: Large-Scale Virtual Drug Discovery Using Cloud Infrastructure (ultralarge screening) (standalone).