Patent ID: 11862295
Assignee: UNITED ARAB EMIRATES UNIVERSITY
Field: Computer technology (Electrical engineering)
Classification: CPC G | IPC G

Claim 12:
13. A method for identifying conformers of a molecule having desired chemical, material, or pharmaceutical properties, the method comprising:
predicting shapes of electrostatic potential (ESP) maps for conformers of the molecule according to a method comprising:
selecting a target molecule of interest;
generating a list of conformers of the target molecule of interest;
completing a quantum mechanics (QM) simulation for each conformer in the list of conformers;
extracting an electronic energy for each conformer from the corresponding QM simulation;
calculating average electron density (AED) values corresponding to a most electronegative group of the target molecule of interest;
generating a plot of the electronic energies of each conformer vs. the calculated average electron density (AED) values;
classifying each conformer in the list of conformers based on the plot of the electronic energies vs. the calculated AED values; and
predicting shapes of electrostatic potential (ESP) maps for conformers based on the classification of each conformer; and

identifying the conformers of the molecule having the desired chemical, material, or pharmaceutical properties by screening the conformers of the molecule for a desired shape;
wherein the identified conformers are further investigated for the desired chemical, material, or pharmaceutical properties which are one or more selected from the group consisting of potency, solubility, permeability, metabolic stability, transporter effects, bioavailability, metabolism, clearance, toxicity, mechanical, electrical, thermal, magnetic, optical, and deteriorative properties which may impact surface chemistry.