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In Silico Structure-Based Approach for Group Efficiency Estimation in Fragment-Based Drug Design Using Evaluation of Fragment Contributions

The notion of a contribution of a specific group in an organic molecule’s property and/or activity is both common in our thinking and is still not strictly correct due to the inherent non-additivity of free energy with respect to molecular fragments composing a molecule. The fragment- based drug dis...

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Detalles Bibliográficos
Autores principales:	Shulga, Dmitry A., Ivanov, Nikita N., Palyulin, Vladimir A.
Formato:	Online Artículo Texto
Lenguaje:	English
Publicado:	MDPI 2022
Materias:	Article
Acceso en línea:	https://www.ncbi.nlm.nih.gov/pmc/articles/PMC8951103/ https://www.ncbi.nlm.nih.gov/pubmed/35335347 http://dx.doi.org/10.3390/molecules27061985

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