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MolOptimizer: A Molecular Optimization Toolkit for Fragment-Based Drug Design.

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.

SUBMITTER: Soffer A 

PROVIDER: S-EPMC10780997 | biostudies-literature | 2024 Jan

REPOSITORIES: biostudies-literature

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MolOptimizer: A Molecular Optimization Toolkit for Fragment-Based Drug Design.

Soffer Adam A   Viswas Samuel Joshua SJ   Alon Shahar S   Rozenberg Nofar N   Peled Amit A   Piro Daniel D   Vilenchik Dan D   Akabayov Barak B  

Molecules (Basel, Switzerland) 20240104 1

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  ...[more]

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