Lowell H. Hall

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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)
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)