Stewart B. Kirton

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Reflex is a recent algorithm in the de novo ligand design software, SkelGen, that allows the flexibility of amino acid side chains in a protein to be taken into account during the drug-design process. In this paper the impact of flexibility on the solutions generated by the de novo design algorithm, when applied to carboxypeptidase A, acetylcholinesterase,(More)
The General Solubility Equation (GSE) is a QSPR model based on the melting point and log P of a chemical substance. It is used to predict the aqueous solubility of nonionizable chemical compounds. However, its reliance on experimentally derived descriptors, particularly melting point, limits its applicability to virtual compounds. The studies presented show(More)
Recently the authors published a robust QSPR model of aqueous solubility which exploited the computationally derived molecular descriptor topographical polar surface area (TPSA) alongside experimentally determined melting point and logP. This model (the "TPSA model") is able to accurately predict to within ± one log unit the aqueous solubility of 87% of the(More)
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