title: [Quantitative structure-activity relationship study of tetrahydroimidazobenzodiazepinone anti-HIV drug using three-dimensional holographic vector of atomic interaction field].
abstract: OBJECTIVE
  To study the quantitative structure-activity relationship ( QSAR) of 23 tetrahydroimidazobenzodiazepinone (TIBO) as anti-HIV drug.
  
  
  METHODS
  A newly developed three-dimensional holographic vector of atomic interaction field (3D-HoVAIF) was used to describe the chemical structure of anti-HIV drug-23 TIBO, a partial least square regression (PLS) model was built.
  
  
  RESULTS
  The obtained model with the cumulative multiple correlation coefficient (Rcum(2)), cumulative cross-validated (Qcum(2)) and standard error of estimation (SD) were Rcum(2) = 0. 824, Qcum(2) = 0.778 and SD = 0.56, respectively. The model had favorable estimation stability and good prediction capabilities.
  
  
  CONCLUSIONS
  Satisfactory results showed that 3D-HoVAIF with definite physic-chemical meanings and easy structural interpretation for structural characterization could preferably express information related to biological activity of TIBO.
authors.affiliation: College of Chemistry and Chemical Engineering, Shanxi University, Taiyuan 030006, China.
authors.forename: Jian-bo
authors.initials: JB
authors.lastname: Tong
authors.forename: Gui-zhao
authors.initials: GZ
authors.lastname: Liang
authors.forename: Peng
authors.initials: P
authors.lastname: Zhou
authors.forename: Sheng-wan
authors.initials: SW
authors.lastname: Zhang
authors.forename: Hi
authors.initials: H
authors.lastname: Zeng
authors.forename: Mei-ping
authors.initials: MP
authors.lastname: Li
authors.forename: Zhi-liang
authors.initials: ZL
authors.lastname: Li
mesh_terms: D000465:Algorithms; D019380:Anti-HIV Agents / Q000737:chemistry*; D001569:Benzodiazepines / Q000737:chemistry*; D006696:Holography / Q000379:methods*; D007093:Imidazoles / Q000737:chemistry*; D008958:Models, Molecular; D021281:Quantitative Structure-Activity Relationship
chemical_list: C476867:4,5,6,7-tetrahydroimidazo-(4,5,1- jk)(1,4)benzodiazepin-2 (1 H)-one; D019380:Anti-HIV Agents; D007093:Imidazoles; D001569:Benzodiazepines