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Machine Learning Based Virtual Screening for Biodegradable Polyesters

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Journal of Materials Science and Chemical Engineering 2024年第8期12卷 1-11页

作者： Navya nori Milton High School Milton USA

Current biodegradation timelines show that polyesters take over 200 years to break down. A crucial component of several industries, polyesters are relied upon for materials development and thus require sustainable alternatives. Recent works in generative modeling have made it possible to produce large sets of chemical structures, but current molecular screening methods are expensive, not scalable, and are oversimplified. This work evaluates whether a molecule’s biodegradability potential can be accurately predicted by training a model on recent experimental data. Additionally, three chemical descriptors were evaluated on the final molecules for their effects on biodegradability: molecular structure, bond types, and solubility. A Gradient Boosted Machine was trained on a dataset of 600 molecules and their binary labels on biodegradability. The classification model effectively captured the biodegradability property, yielding an Area Under the Receiver Operating Characteristics, AUROC, of 84% and an Area Under the Precision Recall Curve, or AUPRC, of 87%. Additionally, an existing amortized synthetic tree generation model, SynNet, validated each molecule by showing chemical synthesizability and producing simple and interpretable synthesis pathways. This approach of filtering by prediction and chemical rule interpretation is inexpensive, highly scalable and can capture the necessary complexity. Using this method, novel polyester candidates can be polymerized and produced into sustainable fabrics, reducing environmental stress from textile-reliant industries.

关键词： Biodegradability Molecular Generation Virtual Screening

Squeezed quantum hybrid system:Giant enhancement of magnon-phonon-spin interactions

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Science China(Physics,Mechanics & Astronomy) 2023年第11期66卷 233-234页

作者： Franco nori Theoretical Quantum Physics Laboratory Cluster for Pioneering ResearchRIKENWakoshiSaitama351-0198Japan Quantum Computing Center RIKENWakoshiSaitama351-0198Japan Physics Department The University of MichiganAnn ArborMichigan48109-1040USA

Quantum magnonics has recently attracted considerable interest not only in fundamental physics but also in applications,ranging from quantum information processing to quantum metrology[1].A unique merit of magnons,the quasiparticles or quantized unit of magnetic excitations in solids,is their ability to be effectively coupled with almost all different quantum information carriers,such as optical photons,mechanical phonons,superconducting qubits,and solid-state spins,which are otherwise difficult to be efficiently integrated together.

关键词： quantum magnon otherwise

基于糠醛合成的几种新杂环化合物的生物学活性研究

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华中农业大学学报 2000年第3期19卷 302-306页

作者： nori.,MV Susl.,TA 俄罗斯萨拉托夫州立农业大学化学系

本研究以醛和酮进行缩合反应并进而转化成３种新的呋喃基取代尿下基－呋喃基－尿素（ＢＦＣ），二丁基－丁基－尿素；分别在播前浸种处理禾本科类和蔬菜种子，结果表明它们具有促进作物生长及提高免疫力失艇。进一步的研究证实这３种杂... 详细信息

本研究以醛和酮进行缩合反应并进而转化成３种新的呋喃基取代尿下基－呋喃基－尿素（ＢＦＣ），二丁基－丁基－尿素；分别在播前浸种处理禾本科类和蔬菜种子，结果表明它们具有促进作物生长及提高免疫力失艇。进一步的研究证实这３种杂环化全物可以提高植物叶片叶过氧化物酶的活性，从而使作物的产量和抗病性得以提高，作物过氧化物酶的活性与其抗病性及产量之间存在一种正相关关系（ｒ＝０．７）。

关键词：呋喃基取代尿素过氧化物酶作物产量抗病性

C-Reactive protein role in assessing COVID-19 deceased geriatrics and survivors of severe and critical illness

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World Journal of Clinical Cases 2022年第30期10卷 11210-11213页

作者： Wassan nori Department of Obstetrics and Gynecology Mustansiriyah UniversityBaghdad 10052AL-SaydyiahIraq

Numerous risk variables,including age,medical co-morbidities,and deranged inflammatory response,lead to higher mortality in a senior population with coronavirus disease 2019.C-reactive protein(CRP),an acute phase inflammatory protein secreted by the liver,was tested in the elderly,showing a diagnostic and prognostic ***,recent research has shed light on new applications for CRP in *** was used as a follow-up marker and as a therapeutic *** and accurate identification of patients’ risks may mitigate the devastation of the invading virus in older cases and permit the implementation of a quick treatment plan for those most likely to deteriorate.

关键词： COVID-19 Geriatrics Deceased Severe infection C-reactive protein Age

Dynamic Nonreciprocity with a Kerr Nonlinear Resonator

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Chinese Physics Letters 2022年第12期39卷 28-34页

作者： Rui-Kai Pan Lei Tang Keyu Xia Franco nori College of Engineering and Applied Sciences National Laboratory of Solid State Microstructuresand Collaborative Innovation Center of Advanced MicrostructuresNanjing UniversityNanjing 210093China College of Physics and Electronic Engineering Sichuan Normal UniversityChengdu 610101China Jiangsu Key Laboratory of Artificial Functional Materials Nanjing UniversityNanjing 210023China Shishan Laboratory Suzhou Campus of Nanjing UniversitySuzhou 215000China RIKEN Quantum Computing Center RIKEN Cluster for Pioneering ResearchWako-shiSaitama 351-0198Japan Physics Department The University of MichiganAnn ArborMichigan 48109-1040USA

On-chip optical nonreciprocal devices are vital components for integrated photonic systems and scalable quantum information *** optical isolators and circulators have attracted considerable attention because of their fundamental interest and their important advantages in integrated photonic ***,optical nonreciprocal devices based on Kerr or Kerr-like nonlinearity are subject to dynamical reciprocity when the forward and backward signals coexist simultaneously in a nonlinear ***,we theoretically propose a method for realizing on-chip nonlinear isolators and circulators with dynamic *** nonreciprocity is achieved via the chiral modulation on the resonance frequency due to coexisting self-and cross-Kerr nonlinearities in an optical ring *** work showing dynamic nonreciprocity with a Kerr nonlinear resonator can be an essential step toward integrated optical isolation.

关键词： Nonlinear nonlinear reciprocal

Effect of gender on the reliability of COVID-19 rapid antigen test among elderly

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World Journal of Clinical Cases 2022年第29期10卷 10820-10822页

作者： Wassan nori.Wisam Akram Department of Obstetrics and Gynecology Mustansiriyah UniversityBaghdad 10052Iraq Department of Obstetrics and Gynecology College of MedicineMustansiriyah UniversityBaghdad 10052Iraq

Defining con-founders that affect the reliability of diagnostic tests for coronavirus disease 2019 is vital to breaking the chain of *** elderly population is a higher risk group for the emerging ***,gender seems to exert a critical role in modifying the infection risk among women owing to hormonal *** menopause transition is an exceptional period for older women where the protective and immunomodulatory effects of the estrogen hormone are ***,attention should be given to postmenopausal women since they will have an increased risk compared to their pre-menopausal peers.

关键词： COVID-19 Rapid antigen test Real-time reverse transcription-polymerase chain reaction Age Gender Postmenopausal women

Quantitative structure-property relationship study of the solubility of thiazolidine-4-carboxylic acid derivatives using ab initio and genetic algorithm-partial least squares

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Chinese Chemical Letters 2007年第5期18卷 621-624页

作者： Ali Niazi Saeed Jameh-Bozorghi Davood nori.Shargh Department of Chemistry Faculty of Sciences Azad University of Arak Arak Iran

A quantitative structure-activity relationships （QSAR） study is suggested for the prediction of solubility of some thiazolidine-4- carboxylic acid derivatives in aqueous solution. Ab initio theory was used to calculate some quantum chemical descriptors including electrostatic potentials and local charges at each atom, HOMO and LUMO energies, etc. Modeling of the solubility of thiazolidine- 4-carboxylic acid derivatives as a function of molecular structures was established by means of the partial least squares （PLS）. The subset of descriptors, which resulted in the low prediction error, was selected by genetic algorithm. This model was applied for the prediction of the solubility of some thiazolidine-4-carboxylic acid derivatives, which were not in the modeling procedure. The relative errors of prediction lower that -4% was obtained by using GA-PLS method. The resulted model showed high prediction ability with RMSEP of 3.8836 and 2.9500 for PLS and GA-PLS models, respectively.

关键词： Ab initio Partial least squares Genetic algorithm Solubility Thiazolidine

Omicron targets upper airways in pediatrics,elderly and unvaccinated population

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World Journal of Clinical Cases 2022年第32期10卷 12062-12065页

作者： Wassan nori.Muna Abdul Ghani Zghair Department of Obstetrics and Gynecology Mustansiriyah UniversityBaghdad 10052Al SaydyiaIraq Department of Radiology Mustansiriyah UniversityBaghdad 10052Hay Al jammeaIraq

Omicron,a severe acute respiratory syndrome coronavirus-2 variant,has spread around the globe,causing dramatic increases in infection *** mutant antigens were responsible for the strong infectivity,fast replication,and high reinfection rates reported from all *** causes clinical symptoms mostly related to the upper respiratory tract with minimal symptoms from the lower respiratory tract besides an urgent presentation of cases that resembled a fatal illness,*** to mention the long coronavirus disease 2019,which rises exponentially in the Omicrons ***,the disease has a less aggressive course than earlier variants with lower death rates;however,the infection is not *** infection was raised among pediatrics,unvaccinated,and the *** vaccine protection is urgently needed to protect the most vulnerable community ***,self-protective strategies such as wearing a mask and safe social distancing cannot be omitted.

关键词： Omicron SARS-CoV-2 Upper respiratory tract Epiglottitis Pediatrics Unvaccinated

Vaginal microbes confounders and implications on women's health

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World Journal of Clinical Cases 2023年第9期11卷 2119-2122页

作者： Wassan nori.Ban H-Hameed Department of Obstetrics and Gynecology Mustansiriyah UniversityBaghdad 10052Al SaydyahIraq

The vagina has diverse vaginal microbes(Vm).A disturbance in the delicate balance maintained in Vm is linked to women's obstetrical and reproductive tract *** microbes play an essential role in protecting the health of the female reproductive tract by alleviating gynecological ***,Vm profiling has many confounders that need to be addressed during sampling,including age,race,pregnancy,medical illness,and *** profiling improves reproduction odds,may serve as a marker for genital malignancies and have a therapeutic application in menopausal women and women with cervical cancers.

关键词： Vaginal microbes Lactobacillus Infertility Probiotics Cancer Menapuse