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. 2020 Oct 15;25(20):4723. doi: 10.3390/molecules25204723

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© 2020 by the authors.

Licensee MDPI, Basel, Switzerland. This article is an open access article distributed under the terms and conditions of the Creative Commons Attribution (CC BY) license (http://creativecommons.org/licenses/by/4.0/).

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Representation of the hydrophobic molecular overlay exploited by PharmScreen. (Top) Overlay of ZINC02046793 (template) and ZINC1489956 (active) pertaining to glycogen phosphorylase^®. (Bottom) Molecular alignment of ZINC0384989 (template) and ZINC1529323 (active) pertaining to the dihydrofolate reductase. Orange and green contours denote the fields originated from the cavitation and electrostatic components of the molecular lipophilicity. Reprinted with permission from the American Chemical Society [80].