Dataset Open Access
Compound database and subsets generated by the fragment network for stage 3 of the PHIP2 SAMPL7 Challenge
Tim Dudgeon; Harold Grosjean; David Mobley; Frank von Delft; John Chodera
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.
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all.txt
md5:6ea310c4d9f791611129c75db443bb8a |
2.6 GB | Download |
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output-hops1-hac3-rac1.txt
md5:b8b5d7f5f838c0713dabca49c1c3759e |
20.1 kB | Download |
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output-hops1-hac3-rac2.txt
md5:b8b5d7f5f838c0713dabca49c1c3759e |
20.1 kB | Download |
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output-hops1-hac4-rac1.txt
md5:859e7b3ddb39eb46081ba69833940b87 |
29.0 kB | Download |
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output-hops1-hac4-rac2.txt
md5:859e7b3ddb39eb46081ba69833940b87 |
29.0 kB | Download |
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output-hops1-hac5-rac1.txt
md5:b536be830514e2e597a8391567f99a03 |
34.3 kB | Download |
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output-hops1-hac5-rac2.txt
md5:b536be830514e2e597a8391567f99a03 |
34.3 kB | Download |
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output-hops2-hac3-rac1.txt
md5:0dcac854a3e0126b80e943b835d11cdc |
1.4 MB | Download |
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output-hops2-hac3-rac2.txt
md5:1b8d3aaedae911dcfd804f869e075924 |
1.5 MB | Download |
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output-hops2-hac4-rac1.txt
md5:01ba6c6cea03691457d48baec31b9a79 |
2.0 MB | Download |
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output-hops2-hac4-rac2.txt
md5:670b498ee7a38efa372f28ff9fd26e1f |
2.1 MB | Download |
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output-hops2-hac5-rac1.txt
md5:8b498fcd46c680c0775d0fd4117acb3a |
2.7 MB | Download |
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output-hops2-hac5-rac2.txt
md5:bb5dac25e941dbe0e76937da9d9f613e |
2.7 MB | Download |
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output-hops3-hac3-rac1.txt
md5:b5be180421aace9233f7d59e377c3ae7 |
6.9 MB | Download |
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output-hops3-hac3-rac2.txt
md5:19bcd64ec90e496dc4509cb0d84cb44e |
7.5 MB | Download |
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output-hops3-hac4-rac1.txt
md5:76870dd3b719896dfa4c50ea5cccf46d |
9.2 MB | Download |
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output-hops3-hac4-rac2.txt
md5:c546b1eb6bac844ea38e378a6c6e350a |
9.8 MB | Download |
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output-hops3-hac5-rac1.txt
md5:8ec7a1d18ad9ed17cdb43fe609e88e58 |
11.9 MB | Download |
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output-hops3-hac5-rac2.txt
md5:759d852f9b668b059e7943d8de8f5976 |
12.6 MB | Download |
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output-hops4-hac3-rac1.txt
md5:1e996d605267725c645c937441bd60bb |
27.4 MB | Download |
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output-hops4-hac3-rac2.txt
md5:e957fb249cca562500c1e686fac58951 |
30.6 MB | Download |
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output-hops4-hac4-rac1.txt
md5:b6950df1e089dfae341c3db64a5772cb |
36.0 MB | Download |
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output-hops4-hac4-rac2.txt
md5:85d58ad9edf294b4ec1e1fdc758268ef |
40.2 MB | Download |
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output-hops4-hac5-rac1.txt
md5:61f66dfd53d7650e1fb2d1d25f39bcd3 |
46.4 MB | Download |
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output-hops4-hac5-rac2.txt
md5:bb09ade9e29b5bb032ff09cd5f3951d8 |
51.7 MB | Download |
Hall, R., Murray, C. and Verdonk, M. (2017). The Fragment Network: A Chemistry Recommendation Engine Built Using a Graph Database. Journal of Medicinal Chemistry, 60(14), pp.6440-6450.
| All versions | This version | |
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| Views | 215 | 216 |
| Downloads | 362 | 388 |
| Data volume | 259.4 GB | 264.9 GB |
| Unique views | 196 | 197 |
| Unique downloads | 210 | 212 |
- Publication date:
- December 14, 2019
- DOI:
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- Communities:
- License (for files):
- Creative Commons Attribution 4.0 International