title: Artificial neural networks analysis used to evaluate the molecular interactions between selected drugs and human alpha1-acid glycoprotein.
abstract: Quantitative structure-retention relationships (QSRR) were proposed for alpha(1)-acid glycoprotein (AGP) column using physicochemical molecular descriptors of the selected drugs and interacting with that column. The set of 52 structurally diverse drug compounds, with experimentally derived logarithms of retention factors (log k) values was considered. Thirty-six physicochemical property descriptors were calculated by standard molecular modeling and used to establish QSRR and predict the retention data by artificial neural network (ANN). The QSRR indicated that heat of formation (HF), Moriguchi n-octanol-water partition coefficient (M log P) and the energy of the highest occupied molecular orbital (HOMO) are the most important for interactions between drugs and AGP. The proposed ANN model based on selected molecular descriptors showed a high degree of correlation between log k observed and computed. The final model possessed a 36-5-1 architecture and correlation coefficients for learning, validating and testing sets equaled 0.975, 0.950 and 0.972, respectively.
authors.affiliation: Department of Biopharmacy, Faculty of Pharmacy, Collegium Medicum, Nicolaus Copernicus University, M. Skłodowskiej-Curie 9, 85-094 Bydgoszcz, Poland. kizbiofarmacji@cm.umk.pl
authors.forename: Adam
authors.initials: A
authors.lastname: Buciński
authors.forename: Małgorzata
authors.initials: M
authors.lastname: Wnuk
authors.forename: Krzysztof
authors.initials: K
authors.lastname: Goryński
authors.forename: Anna
authors.initials: A
authors.lastname: Giza
authors.forename: Joanna
authors.initials: J
authors.lastname: Kochańczyk
authors.forename: Alicja
authors.initials: A
authors.lastname: Nowaczyk
authors.forename: Tomasz
authors.initials: T
authors.lastname: Baczek
authors.forename: Antoni
authors.initials: A
authors.lastname: Nasal
mesh_terms: D020003:1-Octanol / Q000737:chemistry; D002846:Chromatography, Affinity / Q000379:methods*; D006801:Humans; D008958:Models, Molecular; D016571:Neural Networks, Computer; D009961:Orosomucoid / Q000737:chemistry*; D004364:Pharmaceutical Preparations / Q000737:chemistry*; D021281:Quantitative Structure-Activity Relationship; D014867:Water / Q000737:chemistry
chemical_list: D009961:Orosomucoid; D004364:Pharmaceutical Preparations; D014867:Water; D020003:1-Octanol