ChemSilico Descriptors

Nature and Information Content of Topological Structure Descriptors

ChemSilico ADMET property models are based on method of representation of a molecular structure known as the topological method. Emphasis is placed on information rich representation of the structure of the molecules in the data set. Powerful statistical methods and techniques capture the parallel between the variation in the molecular structures and the variation in the property values. The models incorporate these information relationships.

Three Types of Structure Representation in ChemSilico Models.

Electrotopological state (E-state) structure descriptors encode the electron accessibility for each atom, that is, the potential for non-covalent intermolecular interaction. E-State descriptors are computed for individual atoms and functional groups in a molecule [3]. (See Methods and Descriptors Reference Page )

Molecular connectivity chi indices encode skeletal variation information. Chi descriptors encode molecule structure information over the entire molecule, characterizing various specific and general features of molecular skeletons [1,2,7].

Kappa shape indices encode aspects of the overall shape of molecules [8].

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