2017英特尔ISEF获奖作品摘要 化学 Intel Finalist Abstract Chemistry

获奖作品基本信息

年份 2017
学科 化学 Chemistry
国家/州 United States of America

获奖作品名称

Development of an Algorithm to Filter and Assign Signals in Protein NMR Spectroscopy to Accelerate Drug Discovery

获奖作品摘要

Given the importance of protein Nuclear Magnetic Resonance (NMR) spectroscopy, the goal was to develop an algorithm to filter and assign signals to accelerate drug discovery.

     From the 4D NOESY of spindle and kinetochore-associated protein 1 (Ska1), a linewidth ratio matrix was created for signal (SLWR) and non-signal (NLWR). 4,000 t-tests were conducted between the matrices to compute the accuracy of the signal filtering. To assign signals, a Structure Route Map Matrix (RMM) with angstromal distances between Alanine, Isoleucine, Leucine, and Valine and 3x3 matrix predictions of cross-peak type, strength, and quantity was matched with the 4D experimental data.

     The signal filtering component of the algorithm returned a 95.1% classification accuracy and the assignment component of the algorithm returned an index score, ΓProtein = ((Y??ξ)(ζ)) = 23.75, out of a maximum of 28, indicating successful signal filtering and assignment of the spectra.

    The results demonstrate the success of the algorithm in filtering and assigning protein NMR signals to accelerate drug discovery. Currently, spectroscopists need 15 3-day experiments to assign signals, but this algorithm reduces NMR time investment by requiring a 24-hour X-Ray Crystallography experiment, a 20-minute HSQC, and a 3 week 4D HMQC-NOESY-HMQC. The key matrices in the algorithm like the RMM, SLWR, and NLWR enable researchers to run and compute in less than 1 millisecond. This drastically reduces the time needed to assign signals from the NMR experiment to amino acids in the protein, leading to faster drug screening.

    In the future, this algorithm can be expanded to solve analogous problems in other disciplines such as flight radar analysis, seismic wave filtering, and energy efficiency analytics.

 


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ISEF 简介

英特尔国际科学与工程大奖赛,简称 "ISEF",由美国 Society for Science and the Public(科学和公共服务协会)主办,英特尔公司冠名赞助,是全球规模最大、等级最高的中学生的科研科创赛事。ISEF 的竞赛学科包括了所有数学、自然科学、工程的全部领域和部分社会科学。ISEF 素有全球青少年科学竞赛的“世界杯”之美誉,旨在鼓励学生团队协作,开拓创新,长期专一深入地研究自己感兴趣的课题。

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英特尔 ISEF 竞赛详细介绍

英特尔 ISEF 全程指导方案

· 数学 · 物理 · 化学 · 生物 · 计算机 · 工程 ·

学科简介:化学 Chemistry

Studies exploring the science of the composition, structure, properties, and reactions of matter not involving biochemical systems.

Subcategories:

Analytical Chemistry (ANC): The study of the separation, identification, and quantification of the chemical components of materials.

Computational Chemistry (COM): A study that applies the discipline and techniques of computer science and mathematics to solve large and complex problems in Chemistry.

Environmental Chemistry (ENV): The study of chemical species in the natural environment, including the effects of human activities, such as the design of products and processes that reduce or eliminate the use or generation of hazardous substances.

Inorganic Chemistry (INO): The study of the properties and reactions of inorganic and organometallic compounds.

Materials Chemistry (MAT): The chemical study of the design, synthesis and properties of substances, including condensed phases (solids, liquids, polymers) and interfaces, with a useful or potentially useful function, such as catalysis or solar energy.

Organic Chemistry (ORG): The study of carbon-containing compounds, including hydrocarbons and their derivatives.

Physical Chemistry (PHC): The study of the fundamental physical basis of chemical systems and processes, including chemical kinetics, chemical thermodynamics, electrochemistry, photochemistry, spectroscopy, statistical mechanics and astro-chemistry.

Other (OTH)Studies that cannot be assigned to one of the above subcategories. If the project involves multiple subcategories, the principal subcategory should be chosen instead of Other.

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