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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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Wedi'i Gadw mewn:
Prif Awduron: Adam Soffer, Samuel Joshua Viswas, Shahar Alon, Nofar Rozenberg, Amit Peled, Daniel Piro, Dan Vilenchik, Barak Akabayov
Fformat: Artigo
Iaith:Inglês
Cyhoeddwyd: MDPI AG 2024-01-01
Cyfres:Molecules
Pynciau:
cheminformatics
fragment screening
hit-to-lead optimization
Mynediad Ar-lein:https://www.mdpi.com/1420-3049/29/1/276
Tagiau: Ychwanegu Tag
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