pyscreener: A Python Wrapper for Computational Docking Software

TL;DR

pyscreener is a Python library that simplifies large-scale structure-based drug design by providing a unified interface for various docking engines and supporting scalable task distribution.

Contribution

It introduces a flexible, engine-agnostic Python tool that enables efficient, scalable computational docking workflows for drug discovery.

Findings

Supports multiple docking engines seamlessly

Enables scalable docking tasks from local to large clusters

Simplifies large-scale structure-based design workflows

Abstract

pyscreener is a Python library that seeks to alleviate the challenges of large-scale structure-based design using computational docking. It provides a simple and uniform interface that is agnostic to the backend docking engine with which to calculate the docking score of a given molecule in a specified active site. Additionally, pyscreener features first-class support for task distribution, allowing users to seamlessly scale their code from a local, multi-core setup to a large, heterogeneous resource allocation.