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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...
| Autores principales: | , |
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| Formato: | Online Artículo Texto |
| Lenguaje: | English |
| Publicado: |
2021
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| Materias: | |
| Acceso en línea: | https://www.ncbi.nlm.nih.gov/pmc/articles/PMC8295205/ https://www.ncbi.nlm.nih.gov/pubmed/34181200 http://dx.doi.org/10.1007/s10822-021-00400-x |