Concepedia

Development, interpretation and temporal evaluation of a global QSAR of hERG electrophysiology screening data

Claire L. Gavaghan, Catrin Hasselgren Arnby, Niklas Blomberg, Gert Strandlund, Scott Boyer

Journal of Computer-Aided Molecular Design · 2007 · 101 citations · 29 references

DOI

Concepts

References

29

Iterative partial equalization of orbital electronegativity—a rapid access to atomic charges

Johann Gasteiger, Mario Marsili · Tetrahedron · 1980 · 4.1K citations

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Cross-Validatory Estimation of the Number of Components in Factor and Principal Components Models

Svante Wold · Technometrics · 1978 · 2.5K citations

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Assessing Model Fit by Cross-Validation

Douglas M. Hawkins, Subhash C. Basak, Denise Mills · Journal of Chemical Information and Computer Sciences · 2003 · 762 citations

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Molecular fields in quantitative structure–permeation relationships: the VolSurf approach

Gabriele Cruciani, Patrizia Crivori, Pierre‐Alain Carrupt et al. · Journal of Molecular Structure THEOCHEM · 2000 · 561 citations

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VolSurf: a new tool for the pharmacokinetic optimization of lead compounds

Gabriele Cruciani, Manuel Pastor, Wolfgang Guba · European Journal of Pharmaceutical Sciences · 2000 · 426 citations

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