title: Logical Analysis of Data in Structure-Activity Investigation of Polymeric Gene Delivery.
abstract: To date semi-empirical or surrogate modeling has demonstrated great success in the prediction of the biologically relevant properties of polymeric materials. For the first time, a correlation between the chemical structures of poly(β-amino esters) and their efficiency in transfecting DNA was established using the novel technique of logical analysis of data (LAD). Linear combination and explicit representation models were introduced and compared in the framework of the present study. The most successful regression model yielded satisfactory agreement between the predicted and experimentally measured values of transfection efficiency (Pearson correlation coefficient, 0.77; mean absolute error, 3.83). It was shown that detailed analysis of the rules provided by the LAD algorithm offered practical utility to a polymer chemist in the design of new biomaterials.
authors: Department of Chemistry and Physics, Mount Saint Vincent University, Halifax, Nova Scotia B3M 2J6 Canada, ; ganna.gubska@msvu.ca.
authors: Anna V
authors: AV
authors: Gubskaya
authors: Rutgers University Center for Operations Research (RUTCOR), Rutgers, The State University of New Jersey, Piscataway, New Jersey 08854, USA.
authors: Tiberius O
authors: TO
authors: Bonates
authors: Department of Pharmacology, University of Medicine and Dentistry of New Jersey (UMDNJ)-Robert Wood Johnson Medical School (RWJMS), Piscataway, New Jersey 08854, USA.
authors: Vladyslav
authors: V
authors: Kholodovych
authors: Rutgers University Center for Operations Research (RUTCOR), Rutgers, The State University of New Jersey, Piscataway, New Jersey 08854, USA.
authors: Peter
authors: P
authors: Hammer
authors: Department of Pharmacology, University of Medicine and Dentistry of New Jersey (UMDNJ)-Robert Wood Johnson Medical School (RWJMS), Piscataway, New Jersey 08854, USA.
authors: William J
authors: WJ
authors: Welsh
authors: Department of Chemical Engineering, Massachusetts Institute of Technology, Cambridge, Massachusetts 02139, USA.
authors: Robert
authors: R
authors: Langer
authors: New Jersey Center for Biomaterials, Rutgers, The State University of New Jersey, Piscataway, New Jersey 08854-8087, USA, ; kohn@biology.rutgers.edu.
authors: Joachim
authors: J
authors: Kohn
keywords: combinatorial library; computational modeling; machine-learning algorithms; polymeric gene delivery; prediction of biological response