Continuous Molecular Fields Approach Applied to Structure-Activity Modeling

Abstract

The Method of Continuous Molecular Fields is a universal approach to predict various properties of chemical compounds, in which molecules are represented by means of continuous fields (such as electrostatic, steric, electron density functions, etc). The essence of the proposed approach consists in performing statistical analysis of functional molecular data by means of joint application of kernel machine learning methods and special kernels which compare molecules by computing overlap integrals of their molecular fields. This approach is an alternative to traditional methods of building 3D "structure-activity" and "structureproperty" models based on the use of fixed sets of molecular descriptors. The methodology of the approach is described in this chapter, followed by its application to building regression 3D-QSAR models and conducting virtual screening based on one-class classification models. The main directions of the further development of this approach are outlined at the end of the chapter.

Descriptors Based on Continuous Indicator Fields for 3D-QSAR Studies

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CIF descriptors are based on the concept of Continuous Indicator Fields (CIF) [1], a particular case of Continuous Molecular Fields [2,3]. Each CIF descriptor is defined by an isotropic Gaussian function centered at a specific point in the physical space.

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