title: QSAR analysis on tacrine-related acetylcholinesterase inhibitors.
abstract: BACKGROUND
  The evaluation of the clinical effects of Tacrine has shown efficacy in delaying the deterioration of the symptoms of Alzheimer's disease, while confirming the adverse events consisting mainly in the elevated liver transaminase levels. The study of tacrine analogs presents a continuous interest, and for this reason we establish Quantitative Structure-Activity Relationships on their Acetylcholinesterase inhibitory activity.
  
  
  RESULTS
  Ten groups of new developed Tacrine-related inhibitors are explored, which have been experimentally measured in different biochemical conditions and AChE sources. The number of included descriptors in the structure-activity relationship is characterized by 'Rule of Thumb'. The 1502 applied molecular descriptors could provide the best linear models for the selected Alzheimer's data base and the best QSAR model is reported for the considered data sets.
  
  
  CONCLUSIONS
  The QSAR models developed in this work have a satisfactory predictive ability, and are obtained by selecting the most representative molecular descriptors of the chemical structure, represented through more than a thousand of constitutional, topological, geometrical, quantum-mechanical and electronic descriptor types.
authors.forename: Kai Y
authors.initials: KY
authors.lastname: Wong
authors.forename: Andrew G
authors.initials: AG
authors.lastname: Mercader
authors.forename: Laura M
authors.initials: LM
authors.lastname: Saavedra
authors.affiliation: Instituto de Investigaciones Fisicoquímicas Teóricas y Aplicadas INIFTA (UNLP, CCT La Plata-CONICET), Diag, 113 y 64, Sucursal 4, C,C, 16, La Plata, 1900, Argentina. Honarparvar@ukzn.ac.za.
authors.forename: Bahareh
authors.initials: B
authors.lastname: Honarparvar
authors.forename: Gustavo P
authors.initials: GP
authors.lastname: Romanelli
authors.forename: Pablo R
authors.initials: PR
authors.lastname: Duchowicz
mesh_terms: D000110:Acetylcholinesterase / Q000737:chemistry*; D000544:Alzheimer Disease / Q000188:drug therapy / Q000201:enzymology; D002800:Cholinesterase Inhibitors / Q000737:chemistry* / Q000627:therapeutic use; D066264:Datasets as Topic; D006801:Humans; D008958:Models, Molecular; D013329:Structure-Activity Relationship; D013619:Tacrine / Q000031:analogs & derivatives* / Q000737:chemistry* / Q000627:therapeutic use
chemical_list: D002800:Cholinesterase Inhibitors; D013619:Tacrine; D000110:Acetylcholinesterase