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相关概念视频

z Scores and Area Under the Curve01:17

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z scores are the standardized values obtained after converting a normal distribution into a standard normal distribution. A z score is measured in units of the standard deviation. The z score tells you how many standard deviations the value x is above (to the right of) or below (to the left of) the mean, μ. Values of x that are larger than the mean have positive z scores, and values of x that are smaller than the mean have negative z scores. If x equals the mean, then x has a z score of...
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Genetic Screens02:46

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Genetic screens are tools used to identify genes and mutations responsible for phenotypes of interest. Genetic screens help identify individuals or a group of people at risk of developing  genetic diseases and help them with early intervention, targeted therapy, and reproductive options.
Forward genetic screens
Forward or “classical” genetic screens involve creating random mutations in an organism’s DNA using radiation, mutagens, or insertion of additional bases, which...
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A proteome is the entire set of proteins that a cell type produces. We can study proteomes using the knowledge of genomes because genes code for mRNAs, and the mRNAs encode proteins. Although mRNA analysis is a step in the right direction, not all mRNAs are translated into proteins.
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Sensitivity, Specificity, and Predicted Value01:13

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In healthcare diagnostics, laboratory tests play a crucial role in identifying and diagnosing a wide range of medical conditions. However, interpreting test results is not always straightforward. An abnormal test result does not always confirm the presence of a disease, just as a normal result does not guarantee its absence. To assess the reliability of these diagnostic tools, healthcare practitioners rely on two key statistical indicators: sensitivity and specificity.
Sensitivity is the...
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Drug Discovery: Overview01:26

Drug Discovery: Overview

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Drug discovery is a multifaceted process involving extensive screening, testing, and optimization of lead compounds to identify potential new drugs for therapeutic use. It combines several approaches, including screening large numbers of natural products, chemical modification of known active molecules, identification of new drug targets, and rational design based on biological mechanisms and drug-receptor structure. These approaches are carried out in both academic research laboratories and...
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ER is the primary site for the maturation and folding of soluble and transmembrane secretory proteins. The calnexin cycle is a specific chaperone system that folds and assesses the confirmation of N-glycosylated proteins before they can exit the ER lumen. The primary players of this quality check pipeline are the lectins, ER-resident chaperones, and a glucosyl transferase enzyme. In case the calnexin system in the lumen fails to salvage a misfolded protein, it is transported to the cytoplasm...
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相关实验视频

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Selecting Multiple Biomarker Subsets with Similarly Effective Binary Classification Performances
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FitScore:基于快速机器学习的3D虚拟查丰富度得分.

Daniel K Gehlhaar1, Daniel J Mermelstein2

  • 1Pfizer, Inc., 10777 Science Center Drive, San Diego, CA, 92121, USA. dan.gehlhaar@pfizer.com.

Journal of computer-aided molecular design
|August 16, 2024
PubMed
概括
此摘要是机器生成的。

一个新的FitScore功能改善了用于药物发现的虚拟查丰富性. 这种基于知识的评分方法增强了联体受体兼容性预测,减少了大型复合物库选中的错误阳性.

关键词:
停靠的对接方式机器学习是机器学习.获得分数的得分.基于结构的设计设计.虚拟选丰富的虚拟选

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A Protocol for Computer-Based Protein Structure and Function Prediction
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科学领域:

  • 计算化学的计算化学
  • 化学信息学 化学信息学
  • 药物发现 药物发现 药物发现

背景情况:

  • 虚拟查对于药物发现至关重要,但面临着大型复合数据库和高成本的挑战.
  • 当前的快速对接方法往往会损害得分准确度,导致缩不良和许多假阳性.

研究的目的:

  • 开发一个新的评分功能,FitScore,以提高虚拟查丰富度.
  • 为了提高预测在计算药物发现中的联体受体兼容性的准确性.

主要方法:

  • 开发了一个两部分的评分功能,将基于知识的组件与可调节的权重矩阵结合起来.
  • 基于知识的组件预测受体环境中的原子类型概率.
  • 该FitScore将这些概率转换为虚拟选的无维分数.

主要成果:

  • 在标准化对接测试集中,FitScore显示了高度的丰富性.
  • 评分功能有效地代表了带结合部位的兼容性.
  • 改进的丰富度可以减少虚拟查结果中的错误阳性.

结论:

  • 在计算化学的虚拟选丰富方面,FitScore提供了显著的进展.
  • 这种方法解决了对大型复合图书馆进行具有成本效益和准确选的需求.
  • "FitScore"是加速药物发现管道的宝贵工具.