Complex macrocycle exploration: parallel, heuristic, and constraint-based conformer generation using ForceGen

ForceGen is a template-free, non-stochastic approach for 2D to 3D structure generation and conformational elaboration for small molecules, including both non-macrocycles and macrocycles. For conformational search of non-macrocycles, ForceGen is both faster and more accurate than the best of all test...

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Detalles Bibliográficos
Autores principales: Jain, Ajay N., Cleves, Ann E., Gao, Qi, Wang, Xiao, Liu, Yizhou, Sherer, Edward C., Reibarkh, Mikhail Y.
Formato: Online Artículo Texto
Lenguaje:English
Publicado: Springer International Publishing 2019
Materias:
Article
Acceso en línea:https://www.ncbi.nlm.nih.gov/pmc/articles/PMC6554267/
https://www.ncbi.nlm.nih.gov/pubmed/31054028
http://dx.doi.org/10.1007/s10822-019-00203-1

Internet

https://www.ncbi.nlm.nih.gov/pmc/articles/PMC6554267/
https://www.ncbi.nlm.nih.gov/pubmed/31054028
http://dx.doi.org/10.1007/s10822-019-00203-1

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