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Published on: June 4, 2021
MolOptimizer: A Molecular Optimization Toolkit for Fragment-Based Drug Design
Adam Soffer1,2, Samuel Joshua Viswas1,2, Shahar Alon3
1Department of Chemistry, Ben-Gurion University of the Negev, Beer-Sheva 8410501, Israel.
Abstract:
MolOptimizer is a user-friendly computational toolkit designed to streamline the hit-to-lead optimization process in drug discovery. MolOptimizer extracts features and trains machine learning models using a user-provided, labeled, and small-molecule dataset to accurately predict the binding values of new small molecules that share similar scaffolds with the target in focus. Hosted on the Azure web-based server, MolOptimizer emerges as a vital resource, accelerating the discovery and development of novel drug candidates with improved binding properties.
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