MolFinder: an evolutionary algorithm for the global optimization of molecular properties and the extensive exploration of chemical space using SMILES

Here, we introduce a new molecule optimization method, MolFinder, based on an efficient global optimization algorithm, the conformational space annealing algorithm, and the SMILES representation. MolFinder finds diverse molecules with desired properties efficiently without any training and a large m...

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Detalles Bibliográficos
Autores principales: Kwon, Yongbeom, Lee, Juyong
Formato: Online Artículo Texto
Lenguaje:English
Publicado: Springer International Publishing 2021
Materias:
Research Article
Acceso en línea:https://www.ncbi.nlm.nih.gov/pmc/articles/PMC7977239/
https://www.ncbi.nlm.nih.gov/pubmed/33736687
http://dx.doi.org/10.1186/s13321-021-00501-7

Internet

https://www.ncbi.nlm.nih.gov/pmc/articles/PMC7977239/
https://www.ncbi.nlm.nih.gov/pubmed/33736687
http://dx.doi.org/10.1186/s13321-021-00501-7

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