Dataset associated with the manuscript titled "Capturing non-local through-bond effects when fragmenting molecules for quantum chemical torsion scans"
| Main Authors: | Stern, Chaya D., Bayly, Christopher I., Smith, Daniel G. A., Fass, Josh, Wang, Lee-Ping, Mobley, David L., Chodera, John D. |
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| Format: | info dataset eJournal |
| Bahasa: | eng |
| Terbitan: |
, 2020
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| Subjects: | |
| Online Access: |
https://zenodo.org/record/3987764 |
Daftar Isi:
- The dataset is a part of the supporting information of the fragmenter manuscript, which also describes how this dataset was generated in more detail. This dataset includes all fragments generated from 730 FDA approved molecule without fragmenting rings. Scripts used to generate this set live here. 1. Filter DrugBank with the following criteria: 1. FDA approved 2. Largest ring size has less than 14 heavy atoms 3. Smallest ring size has at least 3 heavy atoms 4. Molecule has less than 10 rotatable bonds 5. Molecule must have at least one aromatic ring 6. Molecule has only one connected component 2. Enumerate tautomers at physiological pH (this step generated 1243 molecules) 3. Exhaustive fragmentation without fragmenting rings (~300,000 fragments) 4. Generate conformations for each fragment using Omega 5. Calculate AM1 WBO for each conformation