Small organic molecules are often flexible, i.e., they can adopt a variety of low-energy conformations in solution that exist in equilibrium with each other. Two main search strategies are used to gen
We recently published a high quality validation set for testing conformer generators, consisting of structures from both the PDB and the CSD (Hawkins, P. C. D. et al. J. Chem. Inf. Model. 2010, 50, 57
Here, we introduce a low energy conformer generation algorithm using ANI-ML potentials at the DFT accuracy and benchmark in reproducing bioactive conformations. We show that the method is efficient wh
ANI-1xBB dataset: 13144877 molecular geometries generated by the automatic bond breaking workflow. QC properties calculated by B97-3c DFT with electronic temperature at 0K, 1000K, 5000K
