MolModa 2026: Client-side structure-based drug design in a web browser, from compound discovery to pose analysis
Year: 2026
Type: software
Abstract: MolModa 2026 is a free, open-source, client-side web application for early-stage structure-based computer-aided drug design. It extends the original MolModa docking tool into a more complete workflow spanning compound discovery and triage, receptor analysis, docking, and pose interpretation. The core workflow (structure preparation, docking, and core visualization) runs entirely in the user's web browser on local hardware, so structures and results never leave the user's machine. This client-side implementation is achieved by compiling established C/C++ scientific programs (Open Babel, reduce, fpocket3, US-align, and AutoDock Vina) to WebAssembly. Optional plugins can draw on external services such as PubChem, the RCSB Protein Data Bank, and the ProteinsPlus PoseView server, each gated by a permission system that tells users what data will be sent and lets them grant or revoke access. MolModa 2026 requires no login or installation and is available at https://molmoda.org.
Authors: Duaka, Nonso Nelson, Durrant, Jacob
Institutions: Grambling State University, University of Pittsburgh
Language: English
Subfield: Computational Theory and Mathematics
Field: Computer Science
Domain: Physical Sciences
Open Access status: green
Award: G1778173338
OpenAlex ID: W7172432058