Scheme 1

General workflow for calculating the QuBiLS MIDAS molecular descriptors. (1) Computation of the molecular vectors according to selected atomic properties; (2) Computation from 3D Cartesian coordinates of each atom of a molecule the non-stochastic two-tuple, three-tuple or four-tuple total spatial-(dis)similarity matrices for k = 1; (3) Consideration of atom-types or local-fragments (optional); (4) Computation of the simple-stochastic, double-stochastic and mutual probability matrices, as well as to determine the kth matrices through Hadamard product until the k value selected; (5) Splitting the calculated matrices into atom-level matrices; (6) Computation of the atom-level indices (descriptors) using the molecular vectors calculated in the step (1); and (7) Application of the selected aggregation operators over vector of atom-level descriptors