Improvements and integration of QM and MM strain energy calculations using recently open-sourced Chemalot tools with MOE
An efficient and accurate method to evaluate whether a ligand design is strained would be highly useful. With the aim of identifying strain calculators for computational and medicinal chemists, we have evaluated a number of both standard and newly-developed quantum and molecular mechanics methods. Strain energy workflows were constructed using our recently open-sourced modeling package, "Chemalot", which not only enabled us to quickly evaluate methods but also integrate the chosen workflows within MOE. Finally, we will share some applications of using MOE and our strain calculations on small-molecule drug-design teams.