Dataset associated with the manuscript titled "Capturing non-local through-bond effects when fragmenting molecules for quantum chemical torsion scans"

<p>The dataset is a part of the supporting information of the <a href="https://chayast.github.io/frag-manuscript/#fragmentation-schemes-can-be-assessed-by-their-ability-to-preserve-the-chemical-environment-while-minimizing-fragment-size">fragmenter manuscript</a>, which also describes how this dataset was generated in more detail.</p> <p>This dataset includes all fragments generated from 730 FDA approved molecule without fragmenting rings.</p> <p>Scripts used to generate this set live <a href="https://github.com/choderalab/fragmenter_data/tree/master/combinatorial_fragmentation">here</a>.</p> <p>1. Filter DrugBank with the following criteria:<br> &nbsp;&nbsp;&nbsp; 1. FDA approved<br> &nbsp;&nbsp;&nbsp; 2. Largest ring size has less than 14 heavy atoms<br> &nbsp;&nbsp;&nbsp; 3. Smallest ring size has at least 3 heavy atoms<br> &nbsp;&nbsp;&nbsp; 4. Molecule has less than 10 rotatable bonds<br> &nbsp;&nbsp;&nbsp; 5. Molecule must have at least one aromatic ring<br> &nbsp;&nbsp;&nbsp; 6. Molecule has only one connected component<br> 2. Enumerate tautomers at physiological pH (this step generated 1243 molecules)<br> 3. Exhaustive fragmentation without fragmenting rings (~300,000 fragments)<br> 4. Generate conformations for each fragment using Omega<br> 5. Calculate AM1 WBO for each conformation&nbsp;</p>