NeBULA provides users with a collection of 20,825,704 drug substitution molecules that have been replaced by the full reaction. In addition, Fsp3-rich molecules usually have better advantages in terms of drug formation properties, such as better solubility, etc. We also provide about 180,000 bioisostere-replacement rules for Fsp3-rich. Based on these reactions, we generated a set of 8,975,883 Fsp3-rich drug substitutions.
On the other hand, the fragmentation of drug molecules has a very important role in actual drug design, we applied the principle of BRICS algorithm to fragment drug molecules of marketed drugs. At the same time, we carried out the substitution of Fsp3-rich reactions, and got more than 2,800,000 drug-like fragments, in which the fragments have corresponding isotopic markers at both ends. Users can utilize these markers to synthesize new drugs, please refer to the official RDkit document and the following references for more details.
| Datasets | Size | Download link | |
|---|---|---|---|
| 1. | Fsp3-rich modification reactions | 18，736 | SMARTS_reactions_Fsp3-rich.csv |
| 2. | Drug-like data set | 20,825,704 (First round) | Small_molecules_bioisostere-replacement_full.csv |
| 3. | Drug-like data set (Fsp3-rich) | 8,975,883 (First round) | Small_molecules_bioisostere-replacement_Fsp3-rich.csv |
| 4. | Fragments of Marketed drug | 9,541 | Small_molecules_fragment.csv |
| 5. | Drug replacement fragments (Fsp3-rich) | 2,861,852 (First round) | Fragment_bioisostere-replacement_Fsp3-rich.csv |
Our data is free of charge, please note that these datasets are strictly licensed for academic use only and are not available to commercial use. Please contact the staff (contact@cadd2drug.org) for details of downloads.
1.Rules for Fsp3-rich Bioisostere-replacement reaction;
3.Bioisostere-replacement datasets for marketed drugs rich in Fsp3;
5.Fsp3-rich Bioisostere-replacement fragments for marketed drugs.
2.Bioisostere-replacement datasets of Marketed drug;
4.Marketed drug fragments generated using BRICS algorithm;