Continuous Molecular Fields Approach Applied to Structure-Activity Modeling

Autor:	Baskin, Igor I., Zhokhova, Nelly I.
Rok vydání:	2013
Předmět:	Physics - Chemical Physics Statistics - Applications
Druh dokumentu:	Working Paper
Popis:	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 structure-property 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. Comment: To be published in Applications of Computational Techniques in Pharmacy and Medicine
Databáze:	arXiv
Externí odkaz:	http://arxiv.org/abs/1311.1495 Zobrazit plný text záznamu View this record from Arxiv