QSAR&STRUCTURE-ACTIVITY

The QSAR module computes,for an array of molecules,the correlation between a known value(activity,toxicity....)and variables(the descriptors).

Generation of the molecular descriptors

Energetic descriptors(potential,heat of formation,dipole moment,EHomo,Elumo...)
Lipophilicity descriptors(Mlp,Logp,solubility...).
Steric descriptors(volume,surface,ovality,solvent_accessible surface..)
Classification descriptors
Topological indices :(2D and 3D Wiener indices,Balaban,Kier,Kappa,flexibility..
External descriptors(to provide by user)

Data mining

is used to highlight correlations among the molecules,the descriptors (or and the tests),and between the molecules and the descriptors.

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(Main)

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