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SDEGen: learning to evolve molecular conformations from thermodynamic noise for conformation generation
Generation of representative conformations for small molecules is a fundamental task in cheminformatics and computer-aided drug discovery, but capturing the complex distribution of conformations that contains multiple low energy minima is still a great challenge. Deep generative modeling, aiming to...
| Autores principales: | , , , , , , , , , , , |
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| Formato: | Online Artículo Texto |
| Lenguaje: | English |
| Publicado: |
The Royal Society of Chemistry
2023
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| Materias: | |
| Acceso en línea: | https://www.ncbi.nlm.nih.gov/pmc/articles/PMC9906649/ https://www.ncbi.nlm.nih.gov/pubmed/36794194 http://dx.doi.org/10.1039/d2sc04429c |