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The aim is to present LigandForge, a web server designed for structure-guided de novo drug design that requires no local software installation.

April 3, 2026Open Access

LigandForge: A Web Server for Structure-Guided De Novo Drug Design

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The aim is to present LigandForge, a web server designed for structure-guided de novo drug design that requires no local software installation.
Integrated structural validation and binding-site characterization to enhance ligand design.
Utilized voxel-based property grid construction for mapping electrostatics and hydrophobicity.
Applied reinforcement learning and genetic algorithms for refining generated molecules.
Generated molecules meet physicochemical constraints like molecular weight and LogP.
LigandForge efficiently connects structural data to viable lead compounds.
Leveraged RDKit for cheminformatics and NGL viewer for 3D visualization.

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Web server facilitates ligand generation and optimization in drug design, highlighting computational advancements.

Nada et al. (2026) studied this question.

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