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A method for estimating the risk of drug-induced phototoxicity and its application to Smoothened inhibitors

Peukert, Stefan and Nunez, Jill and He, Feng and Dai, Miao and Yusuff, Naeem and Dipesa, Alan and Miller-Moslin, Karen and Karki, Rajesh and Lagu, Bharat and Harwell, Chris and Zhang, Yalin and Bauer, Daniel and Kelleher Iii, Joseph and Egan, William (2011) A method for estimating the risk of drug-induced phototoxicity and its application to Smoothened inhibitors. MedChemComm, 2. pp. 973-976. ISSN 2040-2511

Abstract

The energy difference between frontier-orbitals HOMO-LUMO gap calculated for the ground state of marketed oral correlated with their observed phototoxicity. This molecular descriptor, together with their maximal molar absorptivity for UV light above 290 nm, can be used to predict phototoxicity risks. This is demonstrated for the phototoxicity optimization of 1-piperazinyl phthalazines, a class of Smoothened inhibitors.

Item Type: Article
Additional Information: author can archive post-print (ie final draft post-refereeing); Author's version in web repository after 12 months or immediately with fee
Keywords: phototoxicity, Smoothened, in silico prediction
Date Deposited: 13 Oct 2015 13:15
Last Modified: 13 Oct 2015 13:15
URI: https://oak.novartis.com/id/eprint/5029

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