Medicinal Chemistry and Drug Design

A series of grid-based computational technologies for Continual Molecular Interior analysis (CoMIn) is proposed in the presentation. The analysis is fulfilled using a lattice construction analogously to other grid-based methods. The further continual elucidation of molecular structure is performed in two ways: in the terms of intermolecular interactions potentials, e.g. a superposition of Coulomb, Van der Waals interactions and hydrogen bonds. All the potentials are known continual functions and their values can be determined in any point of space; in the terms of quantum functions, e.g. electron density, Laplacian, Hamiltonian, potential energy distribution, the highest occupied, the lowest unoccupied orbitals distribution and their superposition. All the functions can be calculated using a quantum approach at a sufficient level in any point of space. To reduce time of calculations using irst principles quantum methods, an original quantum free-orbital approach AlteQ is proposed. Then, the molecules of a dataset can be superimposed in the lattice for the maximal coincidence (or minimal deviations) of the potentials or the quantum functions. Themethods and criteria of the superimposition are discussed. Then, a relationship between bioactivity and characteristics of potentials or functions is created. The methods of the relationship construction are discussed. New approaches for rational drug design based onthe intermolecular potentials and quantum functions are invented. All the invented methods are present at www.chemosophia.com web page.