The current version of DrugSpaceX contains more than 100 million transformed chemical products for virtual screening, with outstanding characteristics for its structural novelty, diversity and large three-dimensional chemical space coverage. In addition, as for ligand identification and optimization intents, DrugSpaceX also provides branches for molecules downloading, including a 10% diversity subset, an extended drug-like subset, a drug-like subset, a lead-like subset, and a fragment-like subset. Other than chemical properties and transformation instructions, DrugSpaceX could also locate the position of transformation, which enables medicinal chemists easily systematically integrate strategy planning and protection design purposes.
DOWNLOAD LINKS:
Table 1. Detailed view of the DrugSpaceX Web page showing the representative samples.
| Type | Name | Number | Filtering Critieria |
|---|---|---|---|
| DrugSpaceX | D | 2215 |
DrugSpaceX-Drug-set-smiles.smi.tar.gz DrugSpaceX-Drug-set-2D.sdf.tar.gz DrugSpaceX-Drug-set-3D.sdf.tar.gz |
| S | 937230 | DrugSpaceX-S-sample-smiles.smi.tar.gz DrugSpaceX-S-sample-2D.sdf.tar.gz DrugSpaceX-S-sample-3D.sdf.tar.gz |
|
| A | 100946534 | DrugSpaceX-Total.smi.tar.gz | |
| Extended Drug-like Subset | DSX-EL | 75146964 | DrugSpaceX-EL.smi.tar.gz |
| Drug-like Subset | DSX-DL | 22556593 | DrugSpaceX-DL.smi.tar.gz |
| Lead-like Subset | DSX-LL | 7038707 | DrugSpaceX-LL.smi.tar.gz |
| Fragment-like Subset | DSX-FL | 2348639 | DrugSpaceX-FL.smi.tar.gz |
| 10% Subset | DSX-10% | 10094653 | DrugSpaceX-10S.smi.tar.gz |
1. DrugSpaceX, D (the drug set), S (S sample) and A (all the data)
2. A extended drug-like subset : (DSX-EL) was used : (MW≤700, 0≤logP≤7.5, HBD≤5,
TPSA≤200 Å2, RotB ≤ 20)
3. A drug-like subset : (DSX-DL) was used: MW ≤ 500 Da, logP ≤ 5, HBD ≤ 5, HBA ≤ 10, TPSA
≤ 150 Å2, RotB ≤ 7
4. A lead-like subset : (DSX-LL) was used: MW ≤ 350 Da and MW ≥ 250 Da, logP ≤ 3.5, and
RotB ≤ 7
5. A fragment-like subset (DSX-FL) was also used : MW ≤ 250 Da, logP ≤ 3.5, and RotB ≤
5
6. 10% set: Random 10%
PUBLICATIONS:
Yang T, Li Z, Chen Y, Feng D, Wang G, Fu Z, Ding X, Tan X, Zhao J, Luo X, Chen K, Jiang H, Zheng M. DrugSpaceX: a large screenable and synthetically tractable database extending drug space. Nucleic Acids Res. 2020 Oct 26:gkaa920. doi: 10.1093/nar/gkaa920. Epub ahead of print. PMID: 33104791.