A Discussion of Measures of Enrichment in Virtual Screening:Comparing the Information Content of Descriptors with Increasing Levels of Sophistication

Andreas Bender; Robert C.Glen

首页> 外文期刊>Journal of chemical information and modeling >A Discussion of Measures of Enrichment in Virtual Screening:Comparing the Information Content of Descriptors with Increasing Levels of Sophistication

【24h】

A Discussion of Measures of Enrichment in Virtual Screening:Comparing the Information Content of Descriptors with Increasing Levels of Sophistication

机译：探讨虚拟筛选中丰富措施的探讨：比较描述符的信息含量随着复杂程度的增加

获取原文

获取原文并翻译 | 示例

掌桥外文数据库（机构版） >>

开具论文收录证明 >>

文献代查 >>

页面导航

摘要
著录项
相似文献
相关主题

摘要

We have performed virtual screening using some very simple features,by employing the number of atoms per element as molecular descriptors but without regard to any structural information whatsoever.Surprisingly,these atom counts are able to outperform virtual-affinity-based fingerprints and Unity fingerprints in some activity classes.Although molecular weight and other biases were known in target-based virtual screening settings (docking),we report the effect of using very simple descriptors for ligand-based virtual screening,by using clearly defined biological targets and employing a large data set (> 100 000 compounds) containing multiple (11) activity classes.Structure-unaware atom count vectors as descriptors in combination with the Euclidean distance measure are able to achieve "enrichment factors" over random selection of around 4 (depending on the particular class of active compounds),putting the enrichment factors reported for more sophisticated virtual screening methods in a different light.They are also able to retrieve active compounds with novel scaffolds instead of merely the expected structural analogues.The added value of many currently used virtual screening methods (calculated as enrichment factors) drops down to a factor of between 1 and 2,instead of often reported double-digit figures.The observed effect is much less profound for simple descriptors such as molecular weight and is only present in cases of atypical (larger) ligands.The current state of virtual screening is not as sophisticated as might.be expected,which is due to descriptors still not being able to capture structural properties relevant to binding.This fact can partly be explained by highly nonlinear structure-activity relationships,which represent a severe limitation of the "similar property principle" in the context of bioactivity.

机译：我们使用一些非常简单的功能进行了虚拟筛选，通过使用每个元素的原子数量作为分子描述符，但没有考虑任何结构信息。难以实现这些原子计数能够优于基于虚拟亲和的指纹和单位指纹。一些活动类。虽然在基于目标的虚拟筛选设置（对接）中已知分子量和其他偏差，但我们通过使用明确定义的生物学目标并采用大数据来报告使用基于LigAnd的虚拟筛选的非常简单的描述符的效果含有多个（11）活动类的（> 100 000化合物）。结构 - 不识别原子计数矢量作为描述符与欧几里德距离测量相结合，能够在随机选择的约4（取决于特定的类）的“富集因子”活性化合物），提出了富集因子，以便在广告中获得更复杂的虚拟筛选方法IFFerent Light。他们还能够用新颖的支架检索活性化合物，而不是仅仅是预期的结构类似物。许多目前使用的虚拟筛选方法的附加值（计算为富集因子）下降到1到2之间的因素通常报告的两位数字。观察到的效果远低于分子量的简单描述符，并且仅存在于非典型（较大）配体的情况下存在。当前的虚拟筛选状态并不像最复杂的那样复杂。预期，这是由于描述符仍然不能能够捕获与绑定相关的结构性。这可以通过高度非线性结构 - 活动关系部分解释，这在生物活性的背景下代表了对“类似的性质原理”的严重限制。

著录项

来源
《Journal of chemical information and modeling》 |2005年第5期|共7页
作者
Andreas Bender; Robert C.Glen;
展开▼
作者单位

Unilever Centre for Molecular Science Informatics Chemistry Department University of Cambridge Cambridge CB2 1EW United Kingdom;

Unilever Centre for Molecular Science Informatics Chemistry Department University of Cambridge Cambridge CB2 1EW United Kingdom;

展开▼
收录信息
原文格式 PDF
正文语种 eng
中图分类化学;
关键词

相似文献

外文文献
中文文献
专利

1. Discussion of measures of enrichment in virtual screening: Comparing the information content of descriptors with increasing levels of sophistication [J] . Bender A, Glen RC Journal of chemical information and modeling . 2005,第5期

机译：虚拟筛选中富集措施的讨论：将描述符的信息内容与复杂程度的提高进行比较
2. Discussion of measures of enrichment in virtual screening: Comparing the information content of descriptors with increasing levels of sophistication [J] . Bender A, Glen RC Journal of chemical information and modeling . 2005,第5期

机译：虚拟筛选中富集措施的讨论：将描述符的信息内容与复杂程度的提高进行比较
3. A Discussion of Measures of Enrichment in Virtual Screening:Comparing the Information Content of Descriptors with Increasing Levels of Sophistication [J] . Andreas Bender, Robert C.Glen Journal of chemical information and modeling . 2005,第5期

机译：探讨虚拟筛选中丰富措施的探讨：比较描述符的信息含量随着复杂程度的增加
4. Talking Teams: Increased Equity in Participation in Online Compared to Face-to-Face Team Discussions [C] . Robin Fowler American Society for Engineering Education Annual Conference and Exposition . 2014

机译：谈话队伍：与面对面的团队讨论相比，在线参与的股权增加
5. Comparing Canadian and American cybersecurity awareness levels: Educational strategies to increase public awareness. [D] . Hoggard, Amy. 2014

机译：比较加拿大和美国的网络安全意识水平：提高公众意识的教育策略。
6. Correlation between Virtual Screening Performance and Binding Site Descriptors of Protein Targets [O] . Jamal Shamsara 2018

机译：虚拟筛选性能与蛋白质靶标结合位点描述符之间的相关性
7. Decision-making is the process of analyzing information about a problem situation and comparing it to a specific conclusion in order to solve a specific problematic (Yıkılmaz, 2001; Miller and Byrnes, 2001). Decision-making styles are a mechanism that is influenced by the internal and external conditions that determine the direction of the decisions of the individual, the content of the decision-making process, and the outcome of the decision-making process (Payne, Bettman and Johson, 1993; Bavol’ár and Orosová, 2015). ACT is a contemporary member of the Cognitive Behavioral Therapy family. ACT (Acceptance and commitment therapy) has both similar and different directions with Behavioral Therapies and Cognitive Therapies (Herbet and Forman, 2011; Hayes, 2004). KKT responds to classical behavioral treatments using both existential and cognitive approaches in the analysis of behavior. KKT is a science wing that tries to solve human problems with a wider perspective aimed at solving problematic human behaviors (Plumb, Stewart, Dahl and Lundgren, 2009). It is seen that there is very little research about the new approach of ACT approach when the aiming country of our country is screened and it is thought that our country will contribute to the field of psychological counseling with the work done. In the scope of the research, experimental and control groups and preliminary test, post-test and follow-up measurements of 2x3 experimental design were used. The study's study group consists of a total of 24 (12 experimental and 12 control groups) university students studying in different departments and levels, continuing their education in the academic year of 2015-2016 in Ağrı province and İbrahim Chechen University in 2015-2016 academic year. The average age of participants in the experiment and control group is 20. There were 12 participants in the experimental group, 7 female and 5 male, and 12 participants, 7 female and 5 male in the control group. Personal Information Form and Decision Making Style Scale prepared by the researcher were used in the research. In order to decide on the tests to be used in the course of analyzing the data, the scores of the participant's Decision Styles Scale pre-test, which are placed primarily in the experimental and control groups, it was analyzed whether the basic expectations of parametric tests were answered. As a result of the analysis made, the scores, skewness and kurtosis coefficients obtained from the Decision Making Styles Scale were given to the experimental and control groups. It was determined that the distribution was normal in the result of Shapiro-Wilk test, in which the skewness and kurtosis coefficients of each sub-scale were ranked between -1 and +1. Participants in the experimental and control groups; homogeneity test results for decision-style pre-test measurements indicate that the data are homogeneous. According to the results of the Mauchly Globalness Test, it has been determined that working supports the hypothesis. It was determined that there was no significant difference between the pre-test scores obtained from dependent decision-making style of experiment and control groups, but the test group showed lower mean scores at the significant level within the scores of post-test and follow-up tests. Therefore, it can be said that the ACT-oriented psychoeducation program applied to the experimental group reduces the dependent decision-making style scores from the decision style sub-dimensions and the psychoeducation program has a lasting effect. It was determined that there was no significant difference between pre-test, post-test and follow-up scores obtained from the Spontaneous-Instant Decision Style of experiment and control groups. Thus, it can be said that this situation does not cause a significant difference in the Spontaneous-Decision-Making Style scores from the decision style sub-dimensions of the ACT-oriented psychoeducation program applied to the experimental group. The ACT -oriented psychoeducation program had a decline in the intuitive decision-making styles of the individuals, but this decrease did not create significant differences. Thus, it can be said that this situation does not make a meaningful difference in the intuitive decision style scores from the decision style sub-dimensions of the KKT oriented psychoeducation program applied to the experimental group. The pre-test scores obtained from the rational decision-making style of the experimental and control groups showed that there was a difference between the post-test and the follow-up scores, but this difference was not significant. As a result of the analysis, it was determined that the test group had higher levels of rational decision style than the pre - test scores in the post test and follow - up scores, whereas the post test and follow - up test scores in the control group rational decision style showed a decrease compared to the pre - test scores. the pre - test scores. Decision-making Styles Scale Avoidant Decision Making As a result of the analysis of the mean scores of the subscale scores of pre-test, post-test and follow-up measures, the group effect was found to be insignificant. It was determined that the experimental and control groups differed significantly from the pre-test scores obtained from the avoidant decision-making style but did not show any significant change within the scores of the post-test and follow-up tests. [O] . mustafa ercengiz, ali haydar şar 2018

机译：决策是分析有关问题情况的信息并将其与特定结论进行比较的过程，以解决特定的问题（Yıkılmaz，2001; Miller和Byrnes，2001）。决策风格是一种机制，受到内部和外部条件的影响，确定个人决定的方向，决策过程的内容以及决策过程的结果（PAYNE，BETTMAN和BEDNE） Johson，1993;Bavol'ár和奥萨洛瓦，2015）。法案是认知行为治疗家庭的当代成员。行为（验收和承诺治疗）具有与行为疗法和认知疗法的类似和不同方向（Herbet和Forman，2011; Hayes，2004）。 KKT在分析行为中使用存在性和认知方法来响应古典行为治疗方法。 KKT是一个科学翼，试图解决人类问题，旨在解决有问题的人类行为（铅垂，斯图尔特，Dahl和Lundgren，2009）。有人认为，当我们国家的瞄准国家进行筛选时，有关行动方法的新方法几乎没有研究，并且认为我们的国家将为完成工作做出贡献的心理咨询领域。在研究的范围内，使用实验和对照组和初步测试，使用后测试和后续测量的2x3实验设计。该研究的研究小组包括共24名（12个实验和12个对照组）大学学生在不同的部门和水平上学习，在2015-2016学术上继续进行2015-2016的学术年度2015-2016学年年。实验和对照组参与者的平均年龄是20.实验组中有12名参与者，7名女性和5名男性，12名参与者，7名女性和5名男性。研究人员准备的个人信息表格和决策制定风格规模在研究中使用。为了决定在分析数据的过程中使用的测试，参与者的决策风格刻度预测的分数主要在实验和对照组中进行，分析了参数的基本期望吗？测试得到了回答。由于对实验和对照组给出了从决策曲调标度获得的分数，偏移和峰度分子系数。确定该分布是正常的在成熟的-WILK试验结果中，其中每亚级的偏差和刚度系数在-1到+1之间排名。实验和对照组的参与者;决策式预测测量的同质性测试结果表明数据是均匀的。根据毛毛环保试验的结果，已确定工作支持假设。据确定，从依赖决策风格的实验和对照组获得的预测分数之间没有显着差异，但测试组在测试后的分数内显示出较低的平均分数和后续的分数 - 测试。因此，可以说，应用于实验组的面向活动的心理教育程序减少了决策风格子维度的依赖决策风格分数，并且心理教育程序具有持久的效果。据确定，从实验和对照组自发决策风格获得的预测试，测试后和后续评分之间没有显着差异。因此，可以说这种情况不会导致从应用于实验组的活动导向的心理教育程序的决策风格分数的自发决策风格分数显着差异。行为的心理教育计划在个人直观的决策风格下降，但这种减少并没有产生显着的差异。因此，可以说，这种情况不会在从应用于实验组的KKT导向的心理教育程序的决策风格分数中产生有意义的决策风格分数。从实验和对照组的理性决策风格获得的预测分数显示后检验后和随访评分之间存在差异，但这种差异并不重要。由于分析，确定测试组的理性决策风格较高，而不是后测试和后续分数的预测分数，而对照组合理决策风格的后测试和后续测试分数显示出与预测试分数相比的减少。预测分数。决策款式扩展避免决策由于分析了预测试，测试后和后续措施的班次评分的平均分数，发现群体效应是微不足道的。确定实验和对照组从避免决策风格获得的预测评分中显着不同，但在测试后和后续测试的分数内没有显示出任何重大变化。

A Discussion of Measures of Enrichment in Virtual Screening:Comparing the Information Content of Descriptors with Increasing Levels of Sophistication

摘要

著录项

相似文献

相关主题

期刊订阅