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Optimizing interactions to protein binding sites by integrating docking-scoring strategies into generative AI methods
The identification and optimization of promising lead molecules is essential for drug discovery. Recently, artificial intelligence (AI) based generative methods provided complementary approaches for generating molecules under specific design constraints of relevance in drug design. The goal of our s...
| Autores principales: | , , , |
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| Formato: | Online Artículo Texto |
| Lenguaje: | English |
| Publicado: |
Frontiers Media S.A.
2022
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| Materias: | |
| Acceso en línea: | https://www.ncbi.nlm.nih.gov/pmc/articles/PMC9629386/ https://www.ncbi.nlm.nih.gov/pubmed/36339033 http://dx.doi.org/10.3389/fchem.2022.1012507 |