MolHyb

MolHyb performs structure-based molecular hybridization to generate novel ligands by transferring chemical moieties from helper compounds into seed compounds for ligand design in drug discovery.

Key Features:

• Input Requirements: Requires a protein file and a seed compound file to specify the biological target and initial ligand structure.
• Helper Compound Database: Uses a modeled protein-ligand structure database that extends Protein Data Bank (PDB) entries by placing ChEMBL bioactive compounds into 3D binding pockets.
• Hybridization Process: Searches the database for helper compounds and transfers chemical moieties from helpers to the seed compound, allowing migration at cyclic and acyclic bonds.
• User-Defined Inputs: Accepts user-provided helper compounds for customized hybridization workflows.

Scientific Applications:

• Rational drug design: Generates novel ligand variants to explore modifications aimed at improving binding affinity and specificity toward protein targets.

Methodology:

Compilation of an extended modeled protein-ligand database by placing ChEMBL bioactive compounds into 3D protein binding pockets; computational moiety migration transferring chemical features from helper to seed compounds, including transfers at cyclic and acyclic bonds.