Quick Average Electron Density Estimation via Atomic Lookup Tables
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Solution Overview
Problem
Current methods for estimating average electron densities (AEDs) of molecules are computationally expensive and time-consuming, lacking efficient tools for quickly predicting AEDs to assist in molecule selection and synthesis for specific applications.
Innovation Solution
A new method that generates a table of atoms in molecules, identifying each atom by its elemental type and environment, allowing for the quick estimation of AEDs by matching environments and calculating AEDs without the need for extensive quantum simulations.
Engineering Contradictions & Design Principles
Engineering Contradiction Analysis
1Measurement precision
If quantum simulations are used to calculate average electron densities, then accuracy is improved, but computational cost and time consumption increase
Solution Approach 1:
The patent pre-calculates and stores AED values for all possible atomic environments in a lookup table during an initial phase. When a molecule's AED is needed, the system simply retrieves pre-computed values from the table based on atomic environments, avoiding time-consuming quantum simulations while maintaining accuracy.
Solution Approach 2:
The patent creates a comprehensive database that copies and stores AED information for all possible atomic configurations. Instead of recalculating AED for each query, the system uses these copied pre-computed values from the database, dramatically reducing computation time while preserving the accuracy of quantum simulation results.
2Measurement precision
If quantum simulations are used to calculate average electron densities, then accuracy is improved, but computational resources increase
Solution Approach 1:
The patent performs computationally intensive quantum simulations in advance to build a comprehensive database of AED values for various atomic environments. This preliminary computation distributes the heavy computational load over time, allowing resource-intensive calculations to be done once rather than repeatedly, thereby reducing overall computational resource requirements.
Solution Approach 2:
The patent stores pre-computed AED values in a database that can be efficiently queried. By copying and storing results from expensive quantum simulations, the system avoids repeating these computations, significantly reducing computational resource usage while maintaining access to accurate AED data.
3Measurement precision
If traditional methods are used to estimate AEDs, then accuracy is improved, but productivity decreases
Solution Approach 1:
The patent creates a database that copies essential AED information for various atomic environments. By storing these pre-computed values, the system enables rapid retrieval and comparison of AED data for molecule selection, dramatically improving productivity while maintaining the accuracy needed for reliable predictions.
Solution Approach 2:
The patent changes the approach from performing full quantum simulations to using a lookup table method where AED values are retrieved based on atomic environment parameters. This parameter-based retrieval system maintains accuracy by considering atomic environments while dramatically speeding up the prediction process for molecule selection.
Data Source
AI summary
A quick method and system for calculating, estimating, or predicting average electron densities of molecules, or for different parts of molecules is provided. The molecules having the desired predicted AED values can then by synthesized for further use. These methods can be used for determining, for example, bioisosteres of a molecule of interest. The present methods and systems can be used to aid in many applications including but not limited to the development of drug design.