When Experiment and Computation Disagree: Lessons from pKa and logP
Neither a titration curve nor a prediction tells the whole story. With Octant and Schrödinger, we profiled 700+ molecules. Disagreement often pointed to tautomerism, reactive groups, or assay blind spots. Understanding uncertainty can matter more than collecting more data.
Authors
- Arteum D. Bochevarov (ORCID: https://orcid.org/0000-0002-0376-8432)
- Edward D. Harder (ORCID: https://orcid.org/0000-0001-9213-787X)
- Terry Shing‐Bong Lou (ORCID: https://orcid.org/0000-0003-0226-6251)
Publication Details
- Journal
- Zenodo (CERN European Organization for Nuclear Research)
- Published
- 2026-10-27
- DOI
- https://doi.org/10.5281/zenodo.23345224
- Primary Topic
- Computational Drug Discovery Methods
- Type
- article
- Field-Weighted Citation Impact
- 0.00