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谈有机化学实验中的开放实验模式 总被引：12，自引：0，他引：12
化学是一门以实验为手段 ,以应用性、创造性为特征的学科 ,因此化学实验是大学化学教学中极其重要的一部分 ,也是培养学生创新意识、创新能力的重要途径。但是原有的实验教学模式存在许多缺点与不足 ,培养的学生越来越不适应社会的要求 ,突出表现在以下几方面 : (1 )原有的实验教学体系采用的是单一验证式知识型的教学模式。大部分化学实验是起验证作用 ,学生学习兴趣低 ,对所面对的实验只是粗略了解 ,无法深刻地理解实验的设计思想。学生的观察能力弱 ,从观察事物现象中获得的东西甚少 ,久而久之对观察不感兴趣 ,缺乏应有的求知欲。 … 相似文献
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在分析现行初中化学教材中有关分子性质实验不足的基础上,用\"蝴蝶翩翩飞\"实验辅助教学.用生活中的物品、实验中的废液,设计操作简单、现象明显、趣味性强、成功率高的创新实验.力求在实验教学中通过学生乐于探究、自主探究,变\"仿中做\"为\"探中做\",变\"知中做\"为\"探中知\",实现\"探中得\". 相似文献
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We put forward the idea of building a molecular simulation experiment course. After two-year teaching practice, we write the experiment textbook which not only covers the classic experimental projects, but also includes the frontier hot issues, and open exploration experiment. This article summarizes the teaching requirements, basic content, assessment methods, the initial achievements made so far and the prospects for the future. 相似文献
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Modern databases of small organic molecules contain tens of millions of structures. The size of theoretically available chemistry is even larger. However, despite the large amount of chemical information, the “big data” moment for chemistry has not yet provided the corresponding payoff of cheaper computer‐predicted medicine or robust machine‐learning models for the determination of efficacy and toxicity. Here, we present a study of the diversity of chemical datasets using a measure that is commonly used in socioeconomic studies. We demonstrate the use of this diversity measure on several datasets that were constructed to contain various congeneric subsets of molecules as well as randomly selected molecules. We also apply our method to a number of well‐known databases that are frequently used for structure‐activity relationship modeling. Our results show the poor diversity of the common sources of potential lead compounds compared to actual known drugs. © 2016 Wiley Periodicals, Inc. 相似文献
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《色谱》2025,43(4)
莠去津是三嗪类农药的代表,其不仅能干扰生物正常生理活动,还可通过诱发氧化应激对植物体造成明显的毒性作用。因此,莠去津的定量检测和毒性机理研究对保证食品安全和维持植物正常生长十分重要。本实验建立了一种QuEChERS和荧光衍生结合的策略,实现了实际样品中莠去津的快速灵敏定量检测。该策略具有选择性好、灵敏度高和操作简单的优点。此外,通过酶活性考察与分子对接探究了莠去津对过氧化氢酶活性的影响,实现了莠去津的毒性机理探究和分子层面验证。通过两部分工作的有机结合,回答了“为什么测”“怎么测”“原理是什么”的问题。本实验涉及样品前处理、光谱和分子对接的相关知识,使用的仪器在高校中普及程度较高,十分适合作为开放性实验进行实验教学。同时,本实验力图通过全方位实验操作、理论结合和应用研究,使学生充分了解分离材料、荧光衍生试剂的选择与应用、分析仪器的检测原理、酶的使用和分子对接相关原理及应用范围。该实验不仅有助于增强学生关注民生、注重分析化学理念和操作规范意识,还能指导学生初步掌握科学研究的思维方法并提升解决实际问题的综合能力。 相似文献
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Analogue series play a key role in drug discovery. They arise naturally in lead optimization efforts where analogues are explored based on one or a few core structures. However, it is much harder to accurately identify and extract pairs or series of analogue molecules in large compound databases with no predefined core structures. This methodological review outlines the most common and recent methodological developments to automatically identify analogue series in large libraries. Initial approaches focused on using predefined rules to extract scaffold structures, such as the popular Bemis–Murcko scaffold. Later on, the matched molecular pair concept led to efficient algorithms to identify similar compounds sharing a common core structure by exploring many putative scaffolds for each compound. Further developments of these ideas yielded, on the one hand, approaches for hierarchical scaffold decomposition and, on the other hand, algorithms for the extraction of analogue series based on single-site modifications (so-called matched molecular series) by exploring potential scaffold structures based on systematic molecule fragmentation. Eventually, further development of these approaches resulted in methods for extracting analogue series defined by a single core structure with several substitution sites that allow convenient representations, such as R-group tables. These methods enable the efficient analysis of large data sets with hundreds of thousands or even millions of compounds and have spawned many related methodological developments. 相似文献
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Peptide research has increased during the last years due to their applications as biomarkers, therapeutic alternatives or as antigenic sub-units in vaccines. The implementation of computational resources have facilitated the identification of novel sequences, the prediction of properties, and the modelling of structures. However, there is still a lack of open source protocols that enable their straightforward analysis. Here, we present PepFun, a compilation of bioinformatics and cheminformatics functionalities that are easy to implement and customize for studying peptides at different levels: sequence, structure and their interactions with proteins. PepFun enables calculating multiple characteristics for massive sets of peptide sequences, and obtaining different structural observables derived from protein-peptide complexes. In addition, random or guided library design of peptide sequences can be customized for screening campaigns. The package has been created under the python language based on built-in functions and methods available in the open source projects BioPython and RDKit. We present two tutorials where we tested peptide binders of the MHC class II and the Granzyme B protease. 相似文献
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