MolHyb: A Web Server for Structure-Based Drug Design by Molecular Hybridization

Area of Science:

• Medicinal Chemistry
• Computational Drug Discovery

Background:

• Molecular hybridization is a key strategy in drug discovery for designing novel ligands.
• Structure-based drug design requires efficient methods for generating new molecular entities.

Purpose of the Study:

• To present MolHyb, a web server for structure-based ligand design via molecular hybridization.
• To provide a tool for generating novel ligands by combining existing compounds.

Main Methods:

• MolHyb utilizes a protein file and a seed compound file as input.
• It employs a curated protein-ligand structure database, extending PDB crystal structures with ChEMBL compounds.
• Ligand generation involves searching for helper compounds and migrating chemical moieties to the seed compound at cyclic and acyclic bonds.

Main Results:

• MolHyb facilitates the generation of novel ligands through efficient molecular hybridization.
• The server allows users to input custom helper compounds for hybridization.
• A modeled protein-ligand structure database was created to support helper compound identification.

Conclusions:

• MolHyb offers a valuable tool for rational drug design by enabling structure-based ligand generation.
• The web server streamlines the process of molecular hybridization for drug discovery.
• MolHyb is freely accessible, promoting its use in the scientific community.