MolOptimizer: 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 o...

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Detalles Bibliográficos

Autores principales:	Adam Soffer, Samuel Joshua Viswas, Shahar Alon, Nofar Rozenberg, Amit Peled, Daniel Piro, Dan Vilenchik, Barak Akabayov
Formato:	Artigo
Lenguaje:	Inglês
Publicado:	MDPI AG 2024-01-01
Colección:	Molecules
Materias:	cheminformatics fragment screening hit-to-lead optimization
Acceso en línea:	https://www.mdpi.com/1420-3049/29/1/276
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