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Works cited by this work

27 works

Work: QSPR Modeling of Lipid-Water Partition Coefficient by Optimization of Correlation Weights of Local Graph Invariants

  1. Optimal characterization of structure for prediction of properties

    Subhash C. Basak, Gerald J. Niemi, Gilman D. Veith

    Article19909 citations
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  2. Resolution of ambiguities in structure-property studies by use of orthogonal descriptors

    Milan Randić

    Article19918 citations
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  3. Improved QSPR analysis of standard entropy of acyclic and aromatic compounds using optimized correlation weights of linear graph invariants

    Pablo R. Duchowicz, Eduardo A. Castro, Andrey A. Toropov

    Article20028 citations
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  4. QSPR modeling of the enthalpy of formation from elements by means of correlation weighting of local invariants of atomic orbital molecular graphs

    Andrés Mercader, Eduardo A. Castro, Andrey A. Toropov

    Article20008 citations
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  5. Improved molecular descriptors to calculate boiling points based on the optimization of correlation weights of local graph invariants

    Germán Krenkel

    Article20017 citations
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  6. Improved Molecular Descriptors Based on the Optimization of Correlation Weights of Local Graph Invariants

    Germán Krenkel, Eduardo A. Castro, Andrey A. Toropov

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  7. Calculation of total molecular electronic energies from Correlation Weighting of Local Graph Invariants

    Andrés Mercader, Eduardo A. Castro, Andrey A. Toropov

    Article19996 citations
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  8. Structure–Toxicity Relationships for Aliphatic Compounds Based on Correlation Weighting of Local Graph Invariants

    Andrey A. Toropov, Pablo R. Duchowicz, Eduardo A. Castro

    Article20036 citations
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  9. Atomic physicochemical parameters for three-dimensional-structure-directed quantitative structure-activity relationships. 2. Modeling dispersive and hydrophobic interactions

    Arup K. Ghose, Gordon M. Crippen

    Article19875 citations
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  10. Chemometric methods in molecular design

    H. Van De Waterbeemd

    Book19955 citations
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  11. Novel graph theoretical approach to heteroatoms in quantitative structure—activity relationships

    Milan Randić

    Article19915 citations
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  12. On computation of optimal parameters for multivariate analysis of structure‐property relationship

    Milan Randić

    Article19915 citations
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  13. Optimal Molecular Descriptors Based on Weighted Path Numbers

    Milan Randić, Subhash C. Basak

    Article19994 citations
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  14. Prediction of Hydrophobic (Lipophilic) Properties of Small Organic Molecules Using Fragmental Methods:  An Analysis of ALOGP and CLOGP Methods

    Arup K. Ghose, Vellarkad N. Viswanadhan, John J. Wendoloski

    Article19983 citations
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  15. Molecular Connectivity in Chemistry and Drug Research

    Book19763 citations
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  16. Linear free-energy relationship between partition coefficients and the aqueous solubility of organic liquids

    Corwin Hansch, John E. Quinlan, Gary L. Lawrence

    Article19682 citations
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  17. A computer automated structure evaluation (CASE) approach to calculation of partition coefficient

    Gilles Klopman, Shaomeng Wang

    Article19912 citations
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  18. Atom Description in QSAR Models: Development and Use of an Atom Level Index

    Lemont B. Kier, Lowell H. Hall

    Chapter19922 citations
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