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The derivation of a new 3D QSAR field based on the electrotopological state (E-state) formalism is described. A complementary index and its associated field, the HE-state, describing the polarity of hydrogens is also defined. These new fields are constructed from a nonempirical index that incorporates electronegativity, the inductive influence of(More)
A very significant linear correlation was found between a recently proposed connectivity index and molecular polarizability, cavity surface areas calculated for water solubility of alcohols and hydrocarbons, and biological potencies of nonspecific local anesthetics. The simplicity of calculation of the index from the connectivity in the molecular skeleton,(More)
Three QSAR methods, artificial neural net (ANN), k-nearest neighbors (kNN), and Decision Forest (DF), were applied to 3363 diverse compounds tested for their Ames genotoxicity. The ratio of mutagens to non-mutagens was 60/40 for this dataset. This group of compounds includes >300 therapeutic drugs. All models were developed using the same initial set of 148(More)
The challenging problem of modeling blood-brain barrier partitioning is approached through topological representation of molecular structure. A QSAR model is developed for in vivo blood-brain partitioning data treated as the logarithm of the blood-brain concentration ratio. The model consists of three structure descriptors: the hydrogen E-State index for(More)