Tautomer, Protomer, and Conformer Prediction

When you look at a molecular structure and try to understand its properties (solubility, permeability, protein-binding, etc.) there are three levels of chemistry that need to be resolved: (1) tautomers, (2) protomers, and (3) conformers. If you try to build a quantitative SAR model or even a qualitative mental model using the incorrect tautomer/protomer/conformer, you are unlikely to make progress. A great study on the importance of tautomers and protomers is this paper by Yuan He et. al. [1] Consider the structure below: <a href="https://medium.com/chemical-reviews-reviewed/tautomer-protomer-and-conformer-prediction-dea2642fe663">Read More</a>