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Prediction of Chameleonic Efficiency

preprint
submitted on 08.06.2021, 14:16 and posted on 10.06.2021, 06:04 by Laurent David, Mark Wenlock, Patrick Barton, Andreas Ritzén

Prediction of chameleonic properties from environment-dependent conformational ensembles generated by molecular dynamics in explicit solvent is presented. This methodology yields predictive models of overall polarity (experimentally determined EPSA) and hydrogen bond donor exposure (experimentally measured delta log Poct-tol) for 24 FDA-approved drug molecules. Two quantitative indices of chameleonic efficiency are introduced to aid drug designers striving to combine sufficient permeability and solubility.

History

Email Address of Submitting Author

andritzen@gmail.com

Institution

Monte Rosa Therapeutics AG

Country

Switzerland

ORCID For Submitting Author

0000-0002-3313-3753

Declaration of Conflict of Interest

No conflict of interest.

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