screenlamp is a Python toolkit for hypothesis-driven virtual screening
🔷 MX pipeline. Refinement and ligand screening.
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!
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.
Computational Drug Screening Platform
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
Web service for scoring protein-ligand complexes
Python program to run several PELE simulations in a very authomaticall way
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