Compound database and subsets generated by the fragment network for stage 3 of the PHIP2 SAMPL7 Challenge
收藏Mendeley Data2024-03-27 更新2024-06-27 收录
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https://zenodo.org/record/3576140
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资源简介：
The fragment network provides a convenient way to filter-out compounds that are dissimilar to the input hit(s). Overall, this search algorithm requires a compound input and 3 parameters: 1- the number of graph traversals (hops), 2- number of changes in heavy atom count (hac), 3- number of changes in ring atoms counts (rac). Please, read the reference (Hall, Murray and Verdonk, 2017) for the specifics of the methods.
创建时间：
2023-06-28
