Experimental Design Based 3-D QSAR Analysis of Steroid-protein Interactions: Application to Human CBG Complexes
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Molecular Biology
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An experimental design based 3-D QSAR analysis using a combination of principal component and PLS analysis is presented and applied to human corticosteroid-binding globulin complexes. The predictive capability of the created model is good. The technique can also be used as guidance when selecting new compounds to be investigated.
Nnadi C, Althaus J, Nwodo N, Schmidt T Molecules. 2018; 23(5).
PMID: 29738470 PMC: 6100617. DOI: 10.3390/molecules23051113.
Drug design for ever, from hype to hope.
Seddon G, Lounnas V, McGuire R, van den Bergh T, Bywater R, Oliveira L J Comput Aided Mol Des. 2012; 26(1):137-50.
PMID: 22252446 PMC: 3268973. DOI: 10.1007/s10822-011-9519-9.
Objective models for steroid binding sites of human globulins.
Schnitker J, Gopalaswamy R, Crippen G J Comput Aided Mol Des. 1997; 11(1):93-110.
PMID: 9139117 DOI: 10.1023/a:1008031629127.
The effect of physical organic properties on hydrophobic fields.
Abraham D, Kellogg G J Comput Aided Mol Des. 1994; 8(1):41-9.
PMID: 8035211 DOI: 10.1007/BF00124348.
HINT: a new method of empirical hydrophobic field calculation for CoMFA.
Kellogg G, Semus S, Abraham D J Comput Aided Mol Des. 1991; 5(6):545-52.
PMID: 1818090 DOI: 10.1007/BF00135313.