M01 tool: an automated, comprehensive computational tool for generating small molecule-peptide hybrids and docking them into curated protein structures.

ABSTRACT:

Background

The field of computational drug design is undergoing rapid advancements, highlighting the need for innovative methods to enhance the efficiency and accuracy of calculating ligand-receptor interactions. In this context, we introduce the M01 tool, a comprehensive computational package designed to facilitate the generation and docking of small molecule-peptide hybrids. M01 integrates several established tools, such as RDKit and EasyDock, into a user-friendly platform that automates the workflow from hybrid generation to docking simulations. This tool is particularly beneficial for researchers with limited chemistry expertise, helping them leverage advanced computational techniques.

Results

The M01 tool features an intuitive interface for visualizing molecules and sel

SUBMITTER: Sheikholeslami M 

PROVIDER: S-EPMC11995494 | biostudies-literature | 2025 Apr

REPOSITORIES: biostudies-literature