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Predicting partition coefficients for the SAMPL7 physical property challenge using the ClassicalGSG method
The prediction of log P values is one part of the statistical assessment of the modeling of proteins and ligands (SAMPL) blind challenges. Here, we use a molecular graph representation method called Geometric Scattering for Graphs (GSG) to transform atomic attributes to molecular features. The atomi...
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| Publicat a: | J Comput Aided Mol Des |
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| Autors principals: | , |
| Format: | Artigo |
| Idioma: | Inglês |
| Publicat: |
2021
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| Matèries: | |
| Accés en línia: | https://ncbi.nlm.nih.gov/pmc/articles/PMC8295205/ https://ncbi.nlm.nih.gov/pubmed/34181200 https://ncbi.nlm.nih.govhttp://dx.doi.org/10.1007/s10822-021-00400-x |
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