Method for screening substances having a required physical property, chemical property or physiological effect from a group of substances using electron densities

The present invention provides a method for screening substances having a requested physical property, chemical property or physiological effect from a group of substances comprising the steps• providing a group of k substances by a user, wherein k ∈ N;• providing a classification or a property label for a physical property, chemical property or physiological effect comprising Ci classes or Vi values, wherein i ∈ N;• calculating electron density cube files for every substance by semiempirical molecular calculation and providing weights Wk, such as electronegativity or electron affinity cube files for every substance;• providing a trained artificial neural network architecture for the classification or label property, wherein the artificial neural network architecture uses the electron density cube files and weights Wk as input to calculate a tensor of shape of each substance describing the spatial structure of the substance and a tensor of weights, such as electronegativity or electron affinity assigned to the spatial structure of the substance;• assigning each substance to a class Ci or a value Vi by utilizing the tensor of weights, such as electronegativity or electron affinity of substance k as weighting for the electronic density cube files in the artificial neural network architecture;• displaying and/or outputting of the substances assigned to the classes Ci of the classification or assigned to the values Vi of the property label;• selecting the substances assigned to the class Ci with the required physical property, chemical property or physiological effect or assigned to the required value Vi of a physical property, chemical property or physiological effect;• experimental verification by a user of the physical property, chemical property or physiological effect of at least part of the selected substances.