Icolos

Icolos orchestrates structure-based computational workflows for drug design and computational chemistry applications.

Key Features:

• Automation of structure-based workflows: Automates complex structure-based workflows including virtual screening campaigns and docking setup and execution.
• Integration with deep learning molecular generators: Interfaces with REINVENT to support de novo molecular generation within workflows.
• Molecular docking workflow management: Manages molecular docking experiments to evaluate small molecule interactions with target proteins.
• Implementation: Implemented in Python.

Scientific Applications:

• Molecular docking experiments: Executes and manages docking workflows to study ligand–protein interactions.
• Virtual screening campaigns: Automates large-scale virtual screening to identify potential lead compounds from chemical libraries.
• De novo drug design: Integrates generative deep learning (REINVENT) into design–evaluate cycles for novel molecule generation.

Methodology:

Icolos abstracts execution logic from its implementation and is implemented in Python.