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Prediction of activity cliffs on the basis of images using convolutional neural networks
An activity cliff (AC) is formed by a pair of structurally similar compounds with a large difference in potency. Accordingly, ACs reveal structure–activity relationship (SAR) discontinuity and provide SAR information for compound optimization. Herein, we have investigated the question if ACs could b...
| Autores principales: | , , |
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| Formato: | Online Artículo Texto |
| Lenguaje: | English |
| Publicado: |
Springer International Publishing
2021
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| Materias: | |
| Acceso en línea: | https://www.ncbi.nlm.nih.gov/pmc/articles/PMC8636405/ https://www.ncbi.nlm.nih.gov/pubmed/33740200 http://dx.doi.org/10.1007/s10822-021-00380-y |