This is additional material for the papers:

Classification of auxin plant hormones by interaction property similarity indices

Tomic,S., Gabdoulline,R.R., Kojic-Prodic,B. and R.C.Wade, J.Comput. Aided Mol. Des. (1998) 12, 63-79.

Classification of auxin related compounds based on similarity of their interaction fields: Extension to a new set of compounds

Tomic S., Gabdoulline R. R., Kojic-Prodic B. and Wade R. C., Internet J. Chem, (1998) 1,26. (

European Molecular Biology Laboratory, Heidelberg, Germany

A. The live library of auxin related compounds

B. 3D projection of compounds based on their Molecular interaction fields.

(in preparation)

Considering 57 compounds, 57*(57-1)/2 pairwise (i,j) distances were defined as D(i,j) = sqrt(1-SI(i,j)). Then we choose 4 points:
a) Choose points 1 and 2 such that D(1,2) is the largest, all the distances are simultaneously normalised by this number;
b) Choose point 3 so that the area of triangle formed by points 1,2,3 is the largest;
c) Choose the point 4 so that the area of the tetrahedron formed by points 1,2,3,4 is largest.
These 4 points are assigned 3D coordinates (0,0,0), (1,0,0), (a,b,0), (c,d,e), where a,b,c,d,e may be computed unambiguously from the 6 pairwise distances. All the other compounds are projected onto this 3D space, i.e. assigned 3D coordinates. The points in this chart visualize these coordinates, based on SI(i,j) for the probes
1 H20 , 2 NH2+ , 3 CH3 and 4 O- .