steroids {shapes}

Steroid data

Description

Steroid data. Between 42 and 61 atoms for each of 31 steroid molecules.

Usage

data(steroids)

Format

steroids$x : An array of dimension 61 x 3 x 31 of 3D co-ordinates of the 31 steroids. If a molecules has less than 61 atoms then the remaining co-ordinates are all zero.

steroids$activity : Activity class (‘1’ = high, ‘2’ = intermediate, and ‘3’ = low binding affinities to the corticosteroid binding globulin (CBG) receptor)

steroids$radius : van der Waals radius (0 = missing value)

steoirds$atom : atom type (0 = missing value)

steroids$charge : partial charge (0 = missing value)

steroids$names : steroid names

Source

This particular version of the steroids data set of (x, y, z) atom co-ordinates and partial charges was constructed by Jonathan Hirst and James Melville (School of Chemistry, University of Nottingham).

Also see Wagener, M., Sadowski, J., Gasteiger, J. (1995). J. Am. Chem. Soc., 117, 7769-7775.

http://www2.ccc.uni-erlangen.de/services/steroids/

References

Dryden, I.L., Hirst, J.D. and Melville, J.L. (2007). Statistical analysis of unlabelled point sets: comparing molecules in chemoinformatics. Biometrics, 63, 237-251.

Czogiel I., Dryden, I.L. and Brignell, C.J. (2011). Bayesian matching of unlabeled point sets using random fields, with an application to molecular alignment. Annals of Applied Statistics, 5, 2603-2629.

Examples

data(steroids)
shapes3d(steroids$x[,,1])