MolOptimizer: A Molecular Optimization Toolkit for Fragment-Based Drug Design.
Molecules
; 29(1)2024 Jan 04.
Article
en En
| MEDLINE
| ID: mdl-38202859
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.
Palabras clave
Texto completo:
1
Banco de datos:
MEDLINE
Asunto principal:
Diseño de Fármacos
/
Descubrimiento de Drogas
Tipo de estudio:
Prognostic_studies
Idioma:
En
Año:
2024
Tipo del documento:
Article