Modeling antileukemic activity of carboquinones with electrotopological state and chi indices.
The antileukemic activity (medium effective dose, MED) of a set of 37 carboquinones was modeled using a combination of the electrotopological state (E-state) and molecular connectivity indices with multiple linear regression. A four-variable model gave good statistics: r2 = 0.90, s = 0.21. Using the leave-one-out method, the cross-validation statistics indicate a model useful for prediction: r2press = 0.85, spress = 0.26. The same variables were used to model the optimum effective dose (OD): r2 = 0.88, s = 0.19. The cross-validation statistics indicate a model useful for prediction: r2press = 0.83, spress = 0.23. The descriptor variables are interpreted in terms of the molecular structure.
Gough
J D
JD
Department of Chemistry, Eastern Nazarene College, Quincy, Massachusetts 02170, USA.
Hall
L H
LH
D000818:Animals; D000970:Antineoplastic Agents / Q000737:chemistry* / Q000494:pharmacology*; D002225:Carbazilquinone / Q000031:analogs & derivatives* / Q000737:chemistry / Q000494:pharmacology; D004354:Drug Screening Assays, Antitumor; D004563:Electrochemistry; D007942:Leukemia, Experimental / Q000188:drug therapy*; D008956:Models, Chemical; D013329:Structure-Activity Relationship
D000970:Antineoplastic Agents; D002225:Carbazilquinone