biostudies-literatureUnknown29(1)Soffer AMolOptimizer 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.Molecules (Basel, Switzerland)276https://www.ebi.ac.uk/biostudies/studies/S-EPMC10780997biostudies-literatureMolOptimizer: A Molecular Optimization Toolkit for Fragment-Based Drug Design.PMC10780997Akabayov BRozenberg NSoffer APeled APiro DAlon SVilenchik DViswas SJfalseMolOptimizer: A Molecular Optimization Toolkit for Fragment-Based Drug Design.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.2024-01-01T00:00:00Z2024 Jan2025-04-04T13:59:55.639Z2025-04-04T13:59:55.639ZS-EPMC107809973820285910.3390/molecules29010276