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• W1971297095 abstract "Lipophilic efficiency indices such as LLE and LELP were suggested to support balanced optimization of potency and ADMET profile. Here we investigated the performance of LLE and LELP on multiple data sets representing different stages of drug discovery including fragment and HTS hits and leads, development candidates, phase II compounds, and launched drugs. Analyzing their impact on ADME and safety properties and binding thermodynamics, we found that both LLE and LELP help identifying better quality compounds. LLE is sensible for the development stages but does not prefer fragment-type hits, while LELP has an advantage for this class of compounds and discriminates preferred starting points effectively. Both LLE and LELP have significant impact on ADME and safety profiles; however, LELP outperforms LLE in risk assessment at least on the present data set. On the basis of the results reported here, monitoring lipophilic efficiency metrics could contribute significantly to compound quality and might improve the output of medicinal chemistry programs." @default.
• W1971297095 created "2016-06-24" @default.
• W1971297095 creator A5029796080 @default.
• W1971297095 creator A5069946680 @default.
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• W1971297095 date "2012-01-24" @default.
• W1971297095 modified "2023-10-16" @default.
• W1971297095 title "Impact of Lipophilic Efficiency on Compound Quality" @default.
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• W1971297095 doi "https://doi.org/10.1021/jm201388p" @default.
• W1971297095 hasPubMedId "https://pubmed.ncbi.nlm.nih.gov/22229549" @default.
• W1971297095 hasPublicationYear "2012" @default.
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