iMiner

Inhibitor Mining protocol (iMiner) including Consensus Docking and MD Analysis

Package requirements

• See requirements.yaml
• Add newly required packages (including exact versions) to requirements.yaml

Installation

• pip install -e .

Project structure

• iMiner.core: Core functions for iMiner
• iMiner.docking: Docking protocol base class and implementations using different docking software
• iMiner.tools: Useful tools for running iMiner protocol
• iMiner.md: GROMACS-based MD simulation module to evaluate ligand binding stability
• iMiner.rl_generate: Essential scripts to train a reinforcement learning generative model that generates molecules with good binding potency

Extra Notes

• For the use of iMiner.tools.mutate_model, one needs to request for a free license key. See details at https://salilab.org/modeller/10.4/release.html#anaconda for more installation related questions.