3D Probe-Accumulation Features for Pharmaceutical Screening
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Solution Overview
Problem
Existing methods for drug discovery are inefficient and inaccurate in identifying pharmaceutical candidate compounds due to the complexity of target proteins and the inability of feature quantities to accurately represent chemical properties, leading to low screening and structure creation efficiency.
Innovation Solution
A method and device that calculate a feature quantity by designating a target structure, generating a three-dimensional structure, quantifying probe accumulation, and converting it into an invariant, using probes like monatomic ions or electric charges to accurately represent chemical properties and facilitate efficient screening and structure creation.
Engineering Contradictions & Design Principles
Engineering Contradiction Analysis
1Measurement precision
If existing screening methods using traditional descriptors are used, then the screening process can be performed, but the feature quantities do not accurately represent chemical properties leading to low screening efficiency
Solution Approach 1:
The patent transforms the feature quantity representation from traditional 2D descriptors to 3D spatial distribution of probe accumulation. This parameter change involves calculating the three-dimensional position and accumulation density of probes around the target molecule, converting abstract chemical properties into quantifiable spatial parameters that accurately reflect molecular interactions and chemical properties.
2Reliability
If trial and error methods are used to examine binding force, then some compounds can be evaluated, but the efficiency is low due to the astronomical number of possible compounds
Solution Approach 1:
The patent performs preliminary calculation of 3D feature quantities for all compounds in the library before actual screening. By pre-calculating the spatial distribution of probe accumulation and invariant features for each compound, the system prepares evaluation criteria in advance, enabling rapid comparison and screening without performing time-consuming binding force calculations for every compound during the screening process.
Solution Approach 2:
The patent replaces the mechanical trial-and-error experimental approach with a computational model based on 3D probe accumulation. Instead of physically testing each compound's binding force through experiments or simulations, the system uses calculated feature quantities and invariant comparisons to predict binding characteristics, substituting computational analysis for physical experimentation.
3Ease of operation
If traditional descriptors like compound fingerprint are used, then screening can be performed, but the descriptors do not accurately show chemical properties of target structure
Solution Approach 1:
The patent introduces probes as intermediary elements that mediate between the target molecule and the feature quantity calculation. These probes act as sensors that detect and quantify the spatial distribution of chemical properties around the target, translating complex molecular interactions into measurable accumulation patterns that accurately represent the target's chemical characteristics while maintaining computational tractability.
Applied Scientific Principles
This section explains which scientific principles are used to turn an abstract innovation direction into a practical engineering solution.
Function Achieved in This Case
The method enables accurate calculation of feature quantities that reflect chemical properties, allowing for efficient screening and creation of pharmaceutical candidate compounds, particularly for biopolymers like DNA and RNA, by comparing compounds with similar drug efficacies based on invariant feature quantities.
Implementation Method 1
the probe is a single point having a real electric charge and generating a van der Waals force
Data Source
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AI summary
Provided are a feature quantity calculating method, a feature quantity calculating program, and a feature quantity calculating device which enable calculation of a feature quantity accurately showing chemical properties of a target structure, a screening method, a screening program, and a screening device which enable efficient screening of a pharmaceutical candidate compound using a feature quantity, and a compound creating method, a compound creating program, and a compound creating device which enable efficient creation of a three-dimensional structure of a pharmaceutical candidate compound using a feature quantity. Since the chemical properties of target structures are exhibited as the result of an interaction between the target structure and probes in the periphery thereof, the fact that the degree of accumulation of the probes is similar between target structures indicates that the chemical properties of the target structures are similar. Therefore, the feature quantity accurately showing the chemical properties of the target structure can be calculated using the feature quantity calculating method according to one aspect of the present invention.