Medicinal Chemistry

Soheila Rezaei

Publications

• Research Article
  Molecular Modeling Study of the Penetration Kinetic of Diverse Compounds through the Human Skin by Three-Dimensional Quantitative Structure Activity Relationship
  Author(s): Soheila Rezaei, Hassan Behnejad and Jahan B GhasemiSoheila Rezaei, Hassan Behnejad and Jahan B Ghasemi
  
  The control of permeation is essential for the topical application of lotions, creams, and ointments, and the toxicological and risk assessment of materials from environmental and occupational hazards. This study developed a three-dimensional quantitative structure-activity relationship (3DQSAR) model to predict permeation of a variety of 210 compounds through human skin. Molecular descriptors were computed using a GRid Independent Descriptors (GRIND) approach. After variable selection via the genetic algorithm method, the 118 selected descriptors were correlated with skin permeability constants by PLS regression and support vector machine (SVM). Partial least squares regression (PLSR) and support vector regression (SVR) are two popular Chemometrics models that are being subjected to a comparative study in the presented work. Kennard-Stone algorithm was employed to split data set to a.. Read More»
  

  Abstract PDF