title: Robust Modeling and Scaffold Hopping: Case Study Based on HIV Reverse Transcriptase Inhibitors Type-1 Data.
abstract: BACKGROUND
  Human immunodeficiency virus type 1 (HIV-1) is the causative agent of AIDS occurs across mucosal surfaces or by direct inoculation.
  
  
  OBJECTIVE
  The objective of this study was to consider chemically diverse scaffold sets of HIV-1 Reverse Transcriptase Inhibitors (HIV-1 RTI) subjected to ideal oriented QSAR with large descriptor space.
  
  
  METHODS
  We generated a four-parameter QSAR model based on 111 data points, which provided an optimum prediction of HIV-1 RTI for overall 367 experimentally measured compounds.
  
  
  RESULTS
  The robustness of the model is demonstrated by its statistical validation (Ntraining = 111, R2 = 0.85, Q2lmo = 0.84) and by the prediction of HIV-1 inhibition activity for experimentally measured compounds.
  
  
  CONCLUSIONS
  Finally, 5 novel hit compounds were designed in silico by using a virtual screening approach. The new hits met all the pharmacophore constraints and predicted pIC50 values within the binding ability of HIV-1 RT protein targets.
authors.affiliation: Department of Chemistry, University of Tartu, Ravila 14a, Tartu 50411, Estonia. giribio@mail.com.
authors.forename: Girinath G
authors.initials: GG
authors.lastname: Pillai
authors.forename: Laznier
authors.initials: L
authors.lastname: Mederos
authors.forename: Chandramukhi S
authors.initials: CS
authors.lastname: Panda
authors.forename: Amber
authors.initials: A
authors.lastname: Gronski
authors.forename: Peeter
authors.initials: P
authors.lastname: Burk
authors.forename: Charles D
authors.initials: CD
authors.lastname: Hall
authors.forename: Alan R
authors.initials: AR
authors.lastname: Katritzky
authors.forename: Kaido
authors.initials: K
authors.lastname: Tämm
authors.affiliation: . mati@chem.ut.ee.
authors.forename: Mati
authors.initials: M
authors.lastname: Karelson
mesh_terms: D000465:Algorithms; D054303:HIV Reverse Transcriptase / Q000037:antagonists & inhibitors* / Q000737:chemistry; D015497:HIV-1 / Q000201:enzymology; D016014:Linear Models; D008958:Models, Molecular; D021281:Quantitative Structure-Activity Relationship; D018894:Reverse Transcriptase Inhibitors / Q000737:chemistry*
chemical_list: D018894:Reverse Transcriptase Inhibitors; D054303:HIV Reverse Transcriptase