Chemomics and drug innovation

Chemomics is an interdisciplinary study using approaches from chemoinformatics,bioinformatics,synthetic chemistry,and other related disciplines.Biological systems make natural products from endogenous small molecules (natural product building blocks) through a sequence of enzyme catalytic reactions.For each reaction,the natural product building blocks may contribute a group of atoms to the target natural product.We describe this group of atoms as a chemoyl.A chemome is the complete set of chemoyls in an organism.Chemomics studies chemomes and the principles of natural product syntheses and evolutions.Driven by survival and reproductive demands,biological systems have developed effective protocols to synthesize natural products in order to respond to environmental changes;this results in biological and chemical diversity.In recent years,it has been realized that one of the bottlenecks in drug discovery is the lack of chemical resources for drug screening.Chemomics may solve this problem by revealing the rules governing the creation of chemical diversity in biological systems,and by developing biomimetic synthesis approaches to make quasi natural product libraries for drug screening.This treatise introduces chemomics and outlines its contents and potential applications in the fields of drug innovation.     

化学基元组学与药物创新

化学基元组学（chemomics）是与化学信息学、生物信息学、合成化学等学科相关的交叉学科．生物系统从内源性小分子（天然砌块）出发,通过酶催化的化学反应序列制造天然产物．生物系统通过化学反应和天然砌块向目标天然产物“砌入”一组原子,这样的一组原子称为化学基元（chemoyl）．化学基元组（chemome）是生物组织中所含有的化学基元的全体．化学基元组学研究各种化学基元的结构、组装与演化的基本规律．在生存压力和繁衍需求的驱动下,生物系统已经进化出有效手段来合成天然产物以应付环境的变化,并产生了丰富多彩的生物和化学多样性．近年来,人们意识到药物创新的瓶颈之一是药物筛选资源的日益枯竭．化学基元组学可以解决这个瓶颈问题,它通过揭示生物系统制备化学多样性的规律,发展仿生合成方法制备类天然化合物库（quasi natural product libraries）以供药物筛选．本文综述了化学基元组学的主要研究内容及其在药物创新各领域中的潜在应用．     

Knockout reaction mechanism studied by 6He projectile

Knockout reaction experiment was carried out by using the ⁶He beams at 61.2 MeV/u impinging on a CH₂ target. The α core fragments at forward angles were detected in coincidence with the recoiled protons at larger angles. From this exclusive measurement the valence nucleon knockout mechanism and the core knockout mechanism can be distinguished by the relation between the polar angles of the core fragments and the recoiled protons, respectively. It is demonstrated that the core knockout mechanism may result in some strong contamination to the real invariant mass spectrum.

     

一类平面多项式微分系统赤道环量的代数递推公式

本文研究一类形式相当一般的平面多项式系统赤道环量(Gauss球面的无穷远点奇点量)的计算,建立了系统赤道环量计算的简明的线性代数递推公式.应用递推公式计算赤道环量,只需用系统系数做四则运算,避免了通常计算赤道环量需要的复杂的积分运算和解方程,极易用计算机代数系统作符号推导并且不含舍入误差.     

Equivalent boundedness of Marcinkiewicz integrals on non-homogeneous metric measure spaces

Let(X,d,μ)be a metric measure space satisfying the upper doubling condition and the geometrically doubling condition in the sense of Hyto¨nen.We prove that the L p(μ)-boundedness with p∈(1,∞)of the Marcinkiewicz integral is equivalent to either of its boundedness from L1(μ)into L1,∞(μ)or from the atomic Hardy space H1(μ)into L1(μ).Moreover,we show that,if the Marcinkiewicz integral is bounded from H1(μ)into L1(μ),then it is also bounded from L∞(μ)into the space RBLO(μ)(the regularized BLO),which is a proper subset of RBMO(μ)(the regularized BMO)and,conversely,if the Marcinkiewicz integral is bounded from L∞b(μ)(the set of all L∞(μ)functions with bounded support)into the space RBMO(μ),then it is also bounded from the finite atomic Hardy space H1,∞fin(μ)into L1(μ).These results essentially improve the known results even for non-doubling measures.     

FURTHER STUDIES ON STROH-TYPE FORMALISMS FOR ANISOTROPIC PLATES WITH BENDING-EXTENSION COUPLING

Stroh-type formalisms for anisotropic thin plates in literature are reviewed and dis- cussed,and two kinds of hybrid Stroh-type formalisms are compared.It is seen that the two Stroh- type formalisms are essentially equivalent.With simple transfer relations,they can be expressed each other.In addition,with properly defined notation systems,the two Stroh-type formalisms can also be written in unified forms,which will be convenient in applications.     

Facet-dependent electrochemiluminescence spectrum of nanostructured ZnO

A facet-dependent electrochemiluminescence (ECL) behavior was found for nanostructured ZnO with different dominant exposing planes.The ECL spectrum of nanostructured ZnO was recorded by the emission scan mode with a fluorescence spectrometer and applied to investigate the difference of surface state for different crystal planes.Electronic structure calculations based on density functional theory were used to study the effect of crystal plane on the band structure and density of states.It revealed that the ECL emission was originated primarily from the recombination of electrons from Zn 4s and the hole from O 2p,which could be utilized to study the physical and chemical properties of surface structures of as-prepared nanostructured ZnO.A physical model was suggested to elucidate the differences of ECL spectra.A concept was proposed that the energy released as photons during ECL process of nanocrystalline semiconductor materials will be correlated with the energy level of active sites located at different crystal planes.     

On-line solid-phase extraction using alizarin violet functionalized silica gel for determination of trace lead in environmental samples and wastewater by sequential injection spectrophotometry

Trace of Pb(Ⅱ) has been on-line separated and enriched from environmental samples and wastewater by using the self-made alizarin violet functionalized silica gel micro-column coupling with a sequential injection sampling technology. The determination is based on the color reaction of Pb(Ⅱ) with iodide and crystal violet to form an ionic association complex in the presence of polyvinyl alcohol and hydrochloric acid. The use of the microcolumn can prevent the interference of most familiar metal ions, and ther...     

The Hausdorff dimension of certain sets in a class of α-Lüroth expansions

In this paper,we consider sets of points with some restricts on the digits of theirα-Lroth expansions.More precisely,for any countable partitionα={An,n∈N}of the unit interval I,we completely determine the Hausdorf dimensions of the sets F(α,φ)=x=[l1(x),l2(x),...]α∈I:ln(x)φ(n),n 1,whereφis an arbitrary positive function defined on N satisfyingφ(n)→∞as n→∞.     

化学基元组学与药物创新

化学基元组学(chemomics)是与化学信息学、生物信息学、合成化学等学科相关的交叉学科.生物系统从内源性小分子(天然砌块)出发,通过酶催化的化学反应序列制造天然产物.生物系统通过化学反应和天然砌块向目标天然产物"砌入"一组原子,这样的一组原子称为化学基元(chemoyl).化学基元组(chemome)是生物组织中所含有的化学基元的全体.化学基元组学研究各种化学基元的结构、组装与演化的基本规律.在生存压力和繁衍需求的驱动下,生物系统已经进化出有效手段来合成天然产物以应付环境的变化,并产生了丰富多彩的生物和化学多样性.近年来,人们意识到药物创新的瓶颈之一是药物筛选资源的日益枯竭.化学基元组学可以解决这个瓶颈问题,它通过揭示生物系统制备化学多样性的规律,发展仿生合成方法制备类天然化合物库(quasi natural product libraries)以供药物筛选.本文综述了化学基元组学的主要研究内容及其在药物创新各领域中的潜在应用.