Evaluating and clustering retrosynthesis pathways with learned strategy

With recent advances in the computer-aided synthesis planning (CASP) powered by data science and machine learning, modern CASP programs can rapidly identify thousands of potential pathways for a given target molecule. However, the lack of a holistic pathway evaluation mechanism makes it challenging to systematically prioritize strategic pathways except for using some simple heuristics. Herein, we introduce a data-driven approach to evaluate the relative strategic levels of retrosynthesis pathways using a dynamic tree-structured long short-term memory (tree-LSTM) model. We first curated a retrosynthesis pathway database, containing 238k patent-extracted pathways along with ∼55 M artificial pathways generated from an open-source CASP program, ASKCOS. The tree-LSTM model was trained to differentiate patent-extracted and artificial pathways with the same target molecule in order to learn the strategic relationship among single-step reactions within the patent-extracted pathways. The model achieved a top-1 ranking accuracy of 79.1% to recognize patent-extracted pathways. In addition, the trained tree-LSTM model learned to encode pathway-level information into a representative latent vector, which can facilitate clustering similar pathways to help illustrate strategically diverse pathways generated from CASP programs.

Tree-structured long short-term memory neural model learns to understand the retrosynthesis design strategies from patent-extracted retrosynthetic pathway data.     

Preparation and physicochemical properties of konjac glucomannan ibuprofen ester as a polysaccharide-drug conjugate

Abstract

A novel drug-polysaccharide conjugate with konjac glucomannan (KGM) as a drug carrier was fabricated through the esterification of ibuprofen (IBU), an anti-inflammatory drug, with KGM. The influences of the reaction conditions, such as the amount of ibuprofen acryl chloride, reaction time, reaction temperature, and the amount of catalyst, on the degree of substitution were investigated. KGM ibuprofen ester (KGM-IBU) was characterized by Fourier transform infrared spectrometry (FTIR), X-ray diffraction (XRD), solid-state ¹³C NMR, scanning electron microscopy (SEM), transmission electron microscopy (TEM), thermogravimetric analysis (TGA), differential scanning calorimetry (DSC), and dynamic mechanical analysis (DMA). The hydrophobic structure of IBU in KGM-IBU was proven by the fluorescence emission spectra of pyrene. In addition, by using commercially available ibuprofen sustained-release capsules (IBU-SRC) as a control, the in vitro controlled release performance of KGM-IBU was evaluated. The cumulative release of IBU-SRC within 36?h was 94%, while that of KGM-IBU within 36?h was 77%. The results showed that KGM-IBU had better sustained-release performance without a burst release effect. The obtained products could be used as a potential biocompatible sustained-release drug delivery system.     

促进深度学习的专题复习教学*——以“碳及其化合物”为例

以促进学生的深度学习为基本理念,围绕“自然界的碳循环”“大气中CO₂的控减排”“化学家们合成的新型碳家族成员”等板块,设计并成功实施系列情境问题,在系列问题的讨论、分析、解决过程中帮助学生建构“碳”家族成员间相互转化的知识网络,提高学生思维的纵深度,引发高阶思维,促进深度学习。     

培养高阶思维和核心素养的高考有效复习——以“从海洋到餐桌上的碘”为例

选择学生比较熟悉的碘元素,结合海带提碘和精碘制碘酸钾工业生产情境展开复习教学,综合利用元素性质、反应原理探索含碘物质之间相互转化的最优路径,并对转化过程中的某些现象进行实验探究。通过设置有梯度的问题串引导学生在思考、分析、探究、归纳中完成综合型学习任务,实现知识规律化和体系化整合以及高阶思维培养。     

农林院校校外实验教学基地分类考评机制及考评指标改革研究——大学化学校外实践基地实证分析*

针对大学化学校外实践教学基地建设和运行过程中的基地与高校的协同管理机制,实践教学基地软硬条件建设和资源配置及实践教学与理论学习的连贯性等问题,在OBE理论指导下,探究分类考核机制,在实证中构建分层次考评模型及考评指标,并建立适合于农林高校的化学校外实践教学基地的分类考评指标体系。     

互联网B/S架构交互式软件在核心概念教学中的应用*——以国际IB课程中“电解质”内容为例

基于核心概念教学的思路,国际IB课程互联网B/S架构交互式软件能够使学生围绕“电解质”核心概念,通过自行操作软件获得多个从微观到宏观、定性与定量相结合、可视化的实验证据,有利于学生深度理解概念与概念之间的逻辑和发展关系,促进学科知识系统框架的形成。     

Graphdiyne:from Preparation to Biomedical Applications

Graphdiyne(GDY)is a kind of two-dimensional carbon nanomaterial with specific configurations of sp and sp2 carbon atoms.The key progress in the preparation and application of GDY is bringing carbon materials to a brand-new level.Here,the various properties and structures of GDY are introduced,including the existing strategies for the preparation and modification of GDY.In particular,GDY has gradually emerged in the field of life sciences with its unique properties and performance,therefore,the development of biomedical applications of GDY is further summarized.Finally,the challenges of GDY toward future biomedical applications are discussed.     

Fabrication and Excellent Antibacterial Activity of Well-defined CuO/Graphdiyne Nanostructure

Copper oxide(CuO),due to its low cost,good chemical and physical stability,has recently been given special attention as a potential candidate for antibacterial agents.However,developing novel CuO nanocomposites with improved antibacterial property and unraveling the interface promotion mechanism has been a fundamental challenge for decades.Herein,well-defined CuO/graphdiyne(CuO/GDY)nanostructures with uniformly anchored CuO nanoparticles(ca.4.5 nm)have been fabricated.The CuO/GDY nanostructure exhibited superior E.coli inactivation efficiency,which is nearly 19 times and 7.9 times higher than the bare GDY and commercial CuO,respectively.The improved E.coli inactivation performance was mainly due to the increased reactive O2-species generated by the activation of molecular O2 over CuO/GDY surface.These findings demonstrate the efficient antibacterial activity of well-defined CuO/GDY nanostructures and provide insights on the development of efficient GDY-based antibacterial materials.     

MIL⁃53(Al)催化甲基氯硅烷的歧化机理

利用B3LYP/6?311++G(3df,2pd)方法计算了MIL?53(Al)的3个位点催化甲基氯硅烷以制备二甲基二氯硅烷的活性差异,并对反应通道、能量、过渡态虚振模式、内禀反应坐标(IRC)、关键原子间距的变化等进行了分析和讨论,得出了一致的结论:1~3号活性位催化的主反应速控步的活化能分别为157.15、155.31和123.44 kJ·mol-1;副反应速控步的活化能分别为206.48、214.87和166.07 kJ·mol-1。MIL?53(Al)能顺利催化歧化反应的原因在于其催化中心Al—O—H上的Br?nsted酸H,活性的差异来源于其配位环境的不同。     

一种计算液接电势的新方法*

依据液接电势达稳态时通过边界层的净电荷为零这一思想,提出了一种计算液接电势的新方法。对于3类液接电势的计算,特别是Lewis-Sargent公式与Henderson方程的推导,思路清晰易懂,避免了过往液接电势计算方法存在的一些问题。本文所提出的方法能够为液接电势相关内容的教学提供借鉴。