Peukert, Stefan, Nunez, Jill, He, Feng, Dai, Miao, Yusuff, Naeem, Dipesa, Alan, Miller-Moslin, Karen, Karki, Rajesh, Lagu, Bharat, Harwell, Chris, Zhang, Yalin, Bauer, Daniel, 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