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The Signature Molecular Descriptor. 5. The Design of Hydrofluoroether Foam Blowing Agents Using Inverse-QSAR

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Department of Chemical Engineering, Tennessee Technological University, Box 5013, Cookeville, Tennessee 38505, Department of Computational Biology, Sandia National Laboratories, P.O. Box 969, MS 9951, Livermore, California 94551-9951, and Department of Mathematics, Tennessee Technological University, Box 5054, Cookesville, Tennessee 38505
Cite this: Ind. Eng. Chem. Res. 2005, 44, 23, 8883–8891
Publication Date (Web):October 15, 2005
https://doi.org/10.1021/ie050330y
Copyright © 2005 American Chemical Society
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    Abstract

    In this work, a novel technique for molecular design is explored by generating compounds to replace R-141b in polyurethane foam blowing applications. This technique, which is known as the inverse quantitative structure−activity relationship (I-QSAR) method, is based on solving the inverse problem of molecular design, using a newly developed descriptor called Signature. In this work, we optimize the properties of the candidate solutions based on the normal boiling point and the vapor-phase thermal conductivity. After generating more than 3 million solutions with this technique, we have identified seven compounds for further study. Unlike other inverse design techniques, I-QSAR with Signature does not use a template compound and, thus, nonintuitive candidates with optimal predicted properties can result. The seven best candidates that form the focused database include straight chains and rings of a variety of sizes with one or two O atoms in the ring.

    †

     Department of Chemical Engineering, Tennessee Technological University.

    ‡

     Sandia National Laboratories.

    §

     Department of Mathematics, Tennessee Technological University.

    *

     To whom correspondence should be addressed. Tel.:  (931) 372-3606. Fax:  (931) 372-6352. E-mail:  [email protected].

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    32. Joshua D. Jackson, Derick C. Weis, Donald P. Visco Jr. Potential Glucocorticoid Receptor Ligands with Pulmonary Selectivity Using I-QSAR with the Signature Molecular Descriptor. Chemical Biology & Drug Design 2008, 72 (6) , 540-550. https://doi.org/10.1111/j.1747-0285.2008.00732.x
    33. Kedar Kulkarni, Peter Larsen, Andreas A. Linninger. Assessing chronic liver toxicity based on relative gene expression data. Journal of Theoretical Biology 2008, 254 (2) , 308-318. https://doi.org/10.1016/j.jtbi.2008.05.032
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