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化合物各种常见性质的检索对化学化工工作者十分重要。介绍了几个重要的化学化工互联网数据库,包括Chemfinder,NCI,SRC,ZINC,ChemBlink五个数据库,并对其站点、内容和功能以及使用技巧作了简要的阐述。 相似文献
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Internet上免费化学化工资源检索 总被引:2,自引:0,他引:2
介绍了Internet上免费化学化工资源的导航系统、免费化学数据库、免费化学化工软件、免费化学化工期刊及可免费查询的世界各国专利。 相似文献
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新技术的使用改变了传统寻找新的农用化学品品种的途径,组合化学、高通量筛选(HTS)和基因技术作为创新手段被广泛应用。虽然目前我们还无法证明它们的优点,但是,随着时间的推移,这些新技术将会创造出巨大的经济和社会效益。 相似文献
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本文主要介绍了因特网上化学专利概况 ,对网上专利的查询方式、一些国内外优秀的专利搜索工具进行了较为系统的整理和综合 ,使广大化学工作者熟悉有关专利检索数据库、特别是因特网上的专利检索与查询技巧 ,希望能有助于化学工作者及时了解化学最新专利情报和信息。 相似文献
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淀粉行业应用压力曲筛,取得良好的经济效益和社会效益。但多数中小型淀粉厂对筛面的清洗束手无策。文章较详细地阐述曲筛筛面的清洗方法——化学清洗,化学清洗曲筛筛面既清洗了筛面,又不腐蚀筛面。化学清洗是曲筛筛面清洗的一种行之有效而简便实用的方法。 相似文献
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Dr. Anna Vulpetti Dr. Andreas Lingel Dr. Claudio Dalvit Dr. Nikolaus Schiering Lukas Oberer Christelle Henry Dr. Yipin Lu 《ChemMedChem》2022,17(13):e202200163
Ligand-based 19F NMR screening is a highly effective and well-established hit-finding approach. The high sensitivity to protein binding makes it particularly suitable for fragment screening. Different criteria can be considered for generating fluorinated fragment libraries. One common strategy is to assemble a large, diverse, well-designed and characterized fragment library which is screened in mixtures, generated based on experimental 19F NMR chemical shifts. Here, we introduce a complementary knowledge-based 19F NMR screening approach, named 19Focused screening, enabling the efficient screening of putative active molecules selected by computational hit finding methodologies, in mixtures assembled and on-the-fly deconvoluted based on predicted 19F NMR chemical shifts. In this study, we developed a novel approach, named LEFshift, for 19F NMR chemical shift prediction using rooted topological fluorine torsion fingerprints in combination with a random forest machine learning method. A demonstration of this approach to a real test case is reported. 相似文献
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Equations relating efficiency of separation to reject loss of desirable material have been derived for solid-solid screens. The derivations were based on the relative passage of particles through individual screen plate apertures and the extent of mixing on the feed side of the screen plate. Two limiting cases of mixing were considered: plug flow and mixed flow along the screen plate. Both barrier and probability screening were included in the analysis. The physical significance of the terms in the equations and the implications of their derivation were described in relation to wood pulp screening. 相似文献
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Screening of enhanced oil recovery (EOR) methods is a main prerequisite for EOR planning and design. In this study, an integrated data‐driven screening model (DDSM) is developed to improve EOR screening using the combined capabilities of the fuzzy expert approach (FEA) and support vector regression (SVR) techniques. In this study, EOR field data from the past 40 years were reviewed to generate an updated and reliable EOR criteria table as a basis to construct a fuzzy screening model. The DDSM was evaluated to determine the quantitative screening and ranking of EOR methods using seven field datasets, including the fast forecasting of the nominated EOR methods. In order to improve screening performance, a fuzzy model was integrated using 4 SVR models to predict the adaptive weights of the screening parameter for decision making. The SVR models can predict the recovery factor (RF) of EOR methods including gas, chemical, steam, and combustion to calculate the adaptive effective weight of the screening parameters. The SVR models were trained with datasets generated from simulations of the EOR process. The absolute average error (AAE) of the SVR models from the simulation varied within the range of 0.078–0.095 for the prediction of the RF. The DDSM results were compatible to the data published in other literature. In addition, the developed model can provide comparable results to common screening software. The results showed improvements due to the adaptive weighting system on the EOR methods’ screening for the studied reservoirs relative to the fuzzy engine with constant weights. The presented integrated model can guide the screening process to select the efficient EOR method in practical applications. 相似文献
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Tummanapalli Satyanarayana HenriB. Kagan 《Advanced Synthesis \u0026amp; Catalysis》2005,347(6):737-748
The principle of the one‐pot multi‐substrate screening is presented. This methodology has been successfully applied to various types of catalyzed enantioselective reactions: borane reduction of ketones, addition of organozinc on aldehydes, conjugate addition of diethylzinc on cycloalkenones or nitroalkenes, hydroformylation of olefins, hetero‐Diels–Alder reaction on α‐keto esters, enzymatic hydrolysis of glycerol‐type monoesters as well as hydrogenation of 2‐aryl‐substituted terminal alkenes and enamides. The one‐pot multi‐catalyst screening methodology is also briefly discussed. 相似文献
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Fingerprints are bit string representations of molecular structure and properties and are among the most widely used computational tools for similarity searching and database screening. Various fingerprint designs are available and their search performance is in general strongly dependent on the compound classes under study and the chemical characteristics of screening databases. Currently, it is not possible to predict the probability of identifying novel hits through fingerprint searching. However, for practical applications, such estimations would be very useful because one might be able, for example, to prioritize fingerprints and compound selection strategies or decide whether or not a similarity search campaign with subsequent experimental evaluation of candidate compounds would be promising at all. We have developed a method that makes it possible to predict the outcome of similarity search calculations using any type of keyed fingerprint. The methodology incorporates bit frequency distributions of reference molecules and the screening database into an information-theoretic function and determines the principally possible recall of active compounds within selection sets of varying size. We calibrate the function on diverse compound classes and accurately predict compound recovery in retrospective virtual screening trials. Furthermore, we correctly predict fingerprint search performance on two experimental high-throughput screening data sets (HTS). Our findings indicate that given a set of reference molecules, a fingerprint, and a screening database, we can readily estimate how likely it will be to retrieve active compounds, without knowledge about the distribution of potential hits in the database. 相似文献
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MP Martin R Alam S Betzi DJ Ingles JY Zhu E Schönbrunn 《Chembiochem : a European journal of chemical biology》2012,13(14):2128-2136
In an attempt to identify novel small-molecule ligands of cyclin-dependent kinase 2 (CDK2) with potential as allosteric inhibitors, we have devised a robust and cost-effective fluorescence-based high-throughput screening assay. The assay is based on the specific interaction of CDK2 with the extrinsic fluorophore 8-anilino-1-naphthalene sulfonate (ANS), which binds to a large allosteric pocket adjacent to the ATP site. Hit compounds that displace ANS directly or indirectly from CDK2 are readily classified as ATP site binders or allosteric ligands through the use of staurosporine, which blocks the ATP site without displacing ANS. Pilot screening of 1453 compounds led to the discovery of 12 compounds with displacement activities (EC(50) values) ranging from 6 to 44 μM, all of which were classified as ATP-site-directed ligands. Four new type I inhibitor scaffolds were confirmed by X-ray crystallography. Although this small compound library contained only ATP-site-directed ligands, the application of this assay to large compound libraries has the potential to reveal previously unrecognized chemical scaffolds suitable for structure-based design of CDK2 inhibitors with new mechanisms of action. 相似文献