Application of counterpropagation artificial neural network for modelling properties of fish antibiotics.
The present study focuses on fish antibiotics which are an important group of pharmaceuticals used in fish farming to treat infections and, until recently, most of them have been exposed to the environment with very little attention. Information about the environmental behaviour and the description of the environmental fate of medical substances are difficult or expensive to obtain. The experimental information in terms of properties is reported when available, in other cases, it is estimated by standard tools as those provided by the United States Environmental Protection Agency EPISuite software and by custom quantitative structure-activity relationship (QSAR) applications. In this study, a QSAR screening of 15 fish antibiotics and 132 xenobiotic molecules was performed with two aims: (i) to develop a model for the estimation of octanol--water partition coefficient (logP) and (ii) to estimate the relative binding affinity to oestrogen receptor (log RBA) using a model constructed on the activities of 132 xenobiotic compounds. The custom models are based on constitutional, topological, electrostatic and quantum chemical descriptors computed by the CODESSA software. Kohonen neural networks (self organising maps) were used to study similarity between the considered chemicals while counter-propagation artificial neural networks were used to estimate the properties.
Maran
E
E
Chemistry Department, University of Trieste, Trieste, Italy.
Novic
M
M
Barbieri
P
P
Zupan
J
J
D000818:Animals; D000900:Anti-Bacterial Agents / Q000032:analysis* / Q000737:chemistry / Q000494:pharmacology; D001185:Artificial Intelligence; D004781:Environmental Exposure; D005399:Fishes; D008954:Models, Biological; D016571:Neural Networks, Computer; D009474:Neurons / Q000378:metabolism; D009930:Organic Chemicals / Q000633:toxicity; D011237:Predictive Value of Tests; D021281:Quantitative Structure-Activity Relationship; D012984:Software; D014481:United States; D014484:United States Environmental Protection Agency; D015262:Xenobiotics / Q000494:pharmacology
D000900:Anti-Bacterial Agents; D009930:Organic Chemicals; D015262:Xenobiotics