Neural networks studies: quantitative structure-activity relationships of antifungal 1-[2-(substituted phenyl)allyl]imidazoles and related compounds

Models of relationships between structure and antifungal activity of 1-[2-( substituted phenyl)allyl]imidazoles and related compounds were constructed by means of a multilayer neural network using the back-propagation (BP) alg orithm. Each molecule was described by three structural and one physicochem ical parameters. The leave-one-out procedure was used to assess the predict ive ability of a neural network model. The results obtained were compared t o those given in the literature by the multiple linear regression (MLR), an d were found to be better, The contribution of each descriptor to the struc ture-activity relationships was evaluated. Hydrophobicity of the molecule w as confirmed to take the most relevant part in the molecular description. ( C) 2001 Elsevier Science Ltd. All rights reserved.