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Ligand Based Virtual screening of Molecular Compounds in Drug Discovery Using GCAN Fingerprint and Ensemble Machine Learning Algorithm

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Computer systems science & Engineering 2023年第12期47卷 3033-3048页

作者： R.Ani o.s.deepa B.R.Manju Department of Computer science and Applications Amrita Vishwa VidyapeethamAmritapuriIndia Department of Mathematics Amrita Vishwa VidyapeethamCoimbatoreIndia

The drug development process takes a long time since it requires sorting through a large number of inactive compounds from a large collection of compounds chosen for study and choosing just the most pertinent compounds that can bind to a disease *** use of virtual screening in pharmaceutical research is growing in *** the early phases of medication research and development,it is *** compound searches are nowmore narrowly *** the databases containmore andmore ligands,thismethod needs to be quick and *** network fingerprints were created more effectively than the well-known Extended Connectivity Fingerprint(ECFP).only the largest sub-graph is taken into consideration to learn the representation,despite the fact that the conventional graph network generates a better-encoded *** using the average or maximum pooling layer,it also contains unrelated *** article suggested the Graph Convolutional Attention Network(GCAN),a graph neural network with an attention mechanism,to address these ***,it makes the nodes or sub-graphs that are used to create the molecular fingerprint more *** generated fingerprint is used to classify drugs using ensemble *** base classifiers,ensemble stacking is applied to support Vector Machines(sVM),Random Forest,Nave Bayes,Decision Trees,AdaBoost,and Gradient *** compared to existing models,the proposed GCAN fingerprint with an ensemble model achieves relatively high accuracy,sensitivity,specificity,and area under the ***,it is revealed that our ensemble learning with generated molecular fingerprint yields 91%accuracy,outperforming earlier approaches.

关键词： Drug likeness prediction machine learning ligand-based virtual screening molecular fingerprints ensemble algorithms

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应用三角比率选择多种不同状态的抽样计划＜英＞

应用三角比率选择多种不同状态的抽样计划＜英＞

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第八届亚太质量组织（APQo）会议

作者： K.K.suresh o.s.deepa 印度Bharathiar大学统计系印度Bharathiar大学统计系

对于要进行昂贵的或破坏性特性试验的情况,经常采用的是小样本和接收判定数为0的一次抽样方案,以决定对受检批是否拒收。较小的样本量是由试验成本所致,而接收判定数为0则是希望保证较陡的oC曲线。一次抽样方案具有以下所不希望的特性:... 详细信息

对于要进行昂贵的或破坏性特性试验的情况,经常采用的是小样本和接收判定数为0的一次抽样方案,以决定对受检批是否拒收。较小的样本量是由试验成本所致,而接收判定数为0则是希望保证较陡的oC曲线。一次抽样方案具有以下所不希望的特性:·样本中一个缺陷就能导致受检批拒收。·所有这样抽样方案的oC曲线都具有独特的不良形状,在这样的方式中在最小的缺陷率时接收概率就开始急剧下降。运行比是区别任何抽样方案设计的一种有用的测量方法。通过考虑规定的质量水平间角度的正切来找出最小角度而选择方案。这种抽样方案的实施限于以下情况:·生产是稳定的,所以过去、现在和将来的送检批的结果应基本农现出是一个持续过程。·提交的受检批应充分按照生产的顺序·设每一受检批有同样的样本量n,而按不合格部分对规定的质量水平进行检验。本篇论文提出了一个选择多种不同状态抽样方案的选择程序,这个程序把由点（AQL,β）和（AQL,1-α）确定的直线和由点（AQL,1-α）和（LQL,β）确定的直线所构成的角度最小化。本文提供了一个表以选择抽样方案的参数,并且对如何使用这样的表格作了说明。

关键词： Multiple Deferred state sampling Plan Acceptable Quality Level Indifference Quality Level and certain mathematical measures.

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Exercise and exerkine upregulation:Brain-derived neurotrophic factor as a potential non-pharmacological therapeutic strategy for Parkinson’s disease

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BIoCELL 2024年第5期48卷 693-706页

作者： VIRAAJ VIsHNU PRAsAD JENNIFER sALLY sAMsoN VENKATACHALAM deepa PARVATHI Department of Biomedical sciences Sri Ramachandra Institute of Higher Education and ResearchChennai600116India

Physical activity and exercise have several beneficial roles in enhancing both physiological and psychological well-being of an *** addition to aiding the regulation of aerobic and anaerobic metabolism,exercise can stimulate the synthesis of exerkine hormones in the circulatory *** several exerkines that have been investigated for their therapeutic potential,Brain-derived neurotrophic factor(BDNF)is considered the most promising candidate,especially in the management of neurodegenerative *** to the ability of physical activity to enhance BDNF synthesis,several experimental studies conducted so far have validated this hypothesis and produced satisfactory results at the pre-clinical *** review highlights some of the recent animal model studies that have evaluated the efficiency of exercise in enhancing BDNF synthesis and promoting neuroprotective ***,this review focuses on understanding the therapeutic benefits of exercise-induced exerkine synthesis as a non-pharmacological strategy in Parkinson’s disease(PD).Regarding physical activity and exerkine induction,the neuromuscular electrical stimulation(NMEs)strategy could be considered as an alternate treatment modality for patients affected with PD.

关键词： Exercise therapy Dopaminergic neurons Parkinson’s disease Brain-derived neurotrophic factor Electrical stimulation

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organic-inorganic hybrid materials and architectures in optoelectronic devices: Recent advancements

ChemPhysMater

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ChemPhysMater 2024年第3期3卷 252-272页

作者： M.Arya s.Heera P.Meenu K.G.deepa Department of Physics University of KeralaThiruvananthapuram 695581India Department of Nanoscience and Nanotechnology University of KeralaThiruvananthapuram 695581India

organic-inorganic hybrids are next-generation materials for use in high-performance optoelectronic devices owing to their adaptabilities in terms of design and *** article reviews the application of hybrid materials and layers in several widely used optoelectronic devices,i.e.,light amplification by stimulated emission of radiation(LAsER),solar cells,and light-emitting diodes(LEDs).The effects of the incorporation of inorganic particles on photostability and optical gain are analyzed in the first section with reference to dye and perovskite ***,the strategies used in blending inorganic nanostructures into organic solar cells and bulk heterojunctions are *** use of various organic layers as electron-and hole-transport materials in si heterojunction solar cells is reviewed in ***,the benefits of the presence of organic components in quantum-dot-and perovskite-based LEDs are derived from the *** integration of organic and inorganic components with optimal interfaces and morphologies is a challenge in developing hybrid materials with improved efficiencies.

关键词： optoelectronics Hybrid material Device performance Photostability Advantages

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Evasive attacks against autoencoder-based cyberattack detection systems in power systems

Energy and AI

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Energy and AI 2024年第3期17卷 126-135页

作者： Yew Meng Khaw Amir Abiri Jahromi Mohammadreza F.M.Arani deepa Kundur Department of Electrical and Computer Engineering University of TorontoTorontoON M5S 3G4Canada school of Electronic and Electrical Engineering University of LeedsLeedsLS29JTUnited Kingdom Department of Electrical Computer&Biomedical EngineeringToronto Metropolitan University(formerly Ryerson University)TorontoON M5B 2K3Canada

The digital transformation process of power systems towards smart grids is resulting in improved reliability, efficiency and situational awareness at the expense of increased cybersecurity vulnerabilities. Given the availability of large volumes of smart grid data, machine learning-based methods are considered an effective way to improve cybersecurity posture. Despite the unquestionable merits of machine learning approaches for cybersecurity enhancement, they represent a component of the cyberattack surface that is vulnerable, in particular, to adversarial attacks. In this paper, we examine the robustness of autoencoder-based cyberattack detection systems in smart grids to adversarial attacks. A novel iterative-based method is first proposed to craft adversarial attack samples. Then, it is demonstrated that an attacker with white-box access to the autoencoder-based cyberattack detection systems can successfully craft evasive samples using the proposed method. The results indicate that naive initial adversarial seeds cannot be employed to craft successful adversarial attacks shedding insight on the complexity of designing adversarial attacks against autoencoder-based cyberattack detection systems in smart grids.

关键词： Cybersecurity Adversarial attacks Anomaly detection Iterative-based methods substati on automati on

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Unveiling osteoprotective potential of biologically active naringenin in rats with dexamethasone-induced osteoporosis

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Digital Chinese Medicine 2024年第2期7卷 171-183页

作者： Tejal R.Waykar satish K.Mandlik deepa s.Mandlik Poona College of Pharmacy Bharati VidyapeethPune 411038India

objective To investigate the protective effects of naringenin(NRG)against dexamethasone(DEX)-induced osteoporosis(oP)in *** Molecular docking of NRG was done with AutoDock Vina 1.2.0 ***-eight female Wistar rats were randomly divided into six groups(n=8 each):normal control(NC),DEX(7 mg/kg,i.m.),NRG-low(NRG-L;25 mg/kg,i.g.),NRG-medium(NRG-M;50 mg/kg,i.g.),NRG-high(NRG-H;100 mg/kg,i.g.),and alendronate(ALN;0.25 mg/d,i.g.)*** was induced by administering DEX once a week for five weeks in all groups except NC *** in the third week after the initial DEX administration,the rats in NRG-L,NRG-M,NRG-H,and ALN groups received the corresponding treatments daily for three weeks,while NC and DEX groups received no additional *** samples were collected at the end of the experiment for biochemical,bone turnover,antioxidant,lipid profile,and inflammatory cytokine *** bones underwent physical parameter testing and histopathological *** The molecular docking results illustrated that NRG docked with calcitonin(CT),lowdensity lipoprotein(LDL),bone morphogenetic protein(BMP),vascular endothelial growth factor(VEGF)receptor,forkhead transcription factors,and osteoprogenitor cells showed good binding *** rats administered with 25,50,and 100 mg/kg NRG,there was a significant enhancement in serum biochemical indices,characterized by a reduction in tartrate-resistant acid phosphatase(TRAP),parathyroid hormone(PTH),and an elevation in osteocalcin(oC)and CT levels(Pspectively).Despite no significant changes in thickness,weight,and length(P>0.05),there was a marked increase in bone mineral density(BMD)(Pspectively).Antioxidant enzyme markers showed significant upregulation,with higher glutathione,superoxide dismutase,and catalase,and a concurrent decrease in malondialdehyde(MDA)(Pspectively).The lipid profile also improved significa

关键词： Naringenin osteoporosis Dexamethasone Bone turnover markers Inflammatory cytokines

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Association between acute peripancreatic fluid collections and early readmission in acute pancreatitis:A propensity-matched analysis

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World Journal of Experimental Medicine 2024年第2期14卷 75-88页

作者： Hassam Ali Faisal Inayat Waqas Rasheed Arslan Afzal Ahtshamullah Chaudhry Pratik Patel Attiq Ur Rehman Muhammad sajeel Anwar Gul Nawaz Muhammad sohaib Afzal Amir H sohail subanandhini subramanium Dushyant singh Dahiya deepa Budh Babu P Mohan Douglas G Adler Department of Gastroenterology and Hepatology East Carolina University Brody School of MedicineGreenvilleNC 27834United States Department of Internal Medicine Allama Iqbal Medical CollegeLahorePunjab 54550Pakistan Department of Internal Medicine Texas Tech University Health Sciences CenterLubbockTX 79430United States Department of Internal Medicine St.Dominic’s HospitalJacksonMS 39216United States Department of Gastroenterology Mather Hospital and Hofstra University Zucker School of MedicinePort JeffersonNY 11777United States Department of Hepatology Geisinger Wyoming Valley Medical CenterWilkes-BarrePA 18711United States Department of Internal Medicine UHS Wilson Medical CenterJohnson CityNY 13790United States Department of Internal Medicine Louisiana State University HealthShreveportLA 71103United States Department of surgery University of New Mexico School of MedicineAlbuquerqueNM 87106United States Division of Gastroenterology Hepatologyand MotilityThe University of Kansas School of MedicineKansas CityKS 64108United States Department of Internal Medicine St.Barnabas Hospital and Albert Einstein College of MedicineBronxNY 10457United States Department of Gastroenterology and Hepatology University of Utah School of MedicineSalt Lake CityUT 84132United States Center for Advanced Therapeutic Endoscopy Porter Adventist HospitalCentura HealthDenverCO 80210United States

BACKGRoUND Patients with acute pancreatitis(AP)frequently experience hospital readmissions,posing a significant burden to healthcare *** peripancreatic fluid collection(APFC)may negatively impact the clinical course of *** could worsen symptoms and potentially lead to additional ***,clinical evidence regarding the specific association between APFC and early readmission in AP remains *** the link between APFC and readmission may help improve clinical care for AP patients and reduce healthcare *** To evaluate the association between APFC and 30-day readmission in patients with *** This retrospective cohort study is based on the Nationwide Readmission Database for *** with a primary diagnosis of AP were *** were categorized into those with and without APFC.A 1:1 propensity score matching for age,gender,and Elixhauser comorbidities was *** primary outcome was early readmission *** outcomes included the incidence of inpatient complications and healthcare *** analyses used Mann-Whitney U andχ2 tests,while Cox regression models assessed 30-day readmission risks and reported them as adjusted hazard ratios(aHR).Kaplan-Meier curves and log-rank tests verified readmission *** A total of 673059 patients with the principal diagnosis of AP were *** these,5.1%had APFC on initial *** propensity score matching,each cohort consisted of 33914 *** with APFC showed a higher incidence of inpatient complications,including septic shock(3.1%vs 1.3%,Portal venous thrombosis(4.4%vs 0.8%,Pon(1.8%vs 0.9%,Pof stay(Los)was longer for APFC patients[4(3-7)vs 3(2-5)days,Ps were hospital charges($29451 vs$24418,Por 30-day readmissions,APFC patients had a higher rate(15.7%vs 6.5%,Ponger median readmission Los(4 vs 3 days,P<0.001).The APF

关键词： Acute pancreatitis Acute peripancreatic fluid collections Readmission predictors Inpatient complications Healthcare utilization and costs

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Micro-synchrophasor based special protection scheme for distribution system automation in a smart city

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Protection and Control of Modern Power systems 2020年第1期5卷 97-110页

作者： deepa s.Kumar savier J.s Biju s.s Dept of Electrical Engineering College of EngineeringTrivandrumKeralaIndia 400/220kV substation Powergrid Corporation of India Ltd.TrivandrumKeralaIndia Power system operations Kerala State Electricity Board Ltd.KeralaIndia

Introduction:Aspects of power system protection which contributes to mal-operations and blackouts can be improved by supervision of system behavior and response based analysis rather than condition-based or event-based analysis using wide area measurements based on synchrophasor *** paper explores the application of micro-Phasor Measurement Unit for time synchronized real-time distribution network monitoring and agile decision support schemes for system prognosis and *** description:The scheme is proposed as part of a project on“Power system Voltage stability Analysis using synchrophasors in Distribution system of Kerala Grid”at Kerala state Electricity Board *** actual grid occurrence during the severe tropical cyclone ockhi,is considered as the base case which motivated the *** and evaluation:A voltage stability index(VsI)based special protection scheme(sPs)for radial distribution network at a proposed smart city is presented in the present *** proposed special protection scheme on actual implementation can use data from proposed local micro-Phasor Measurement *** PMU is proposed to be placed at one of the key nodes of the distribution system network in the ***:The VsI is derived using local phasor values and is used to initiate a special Protection scheme for N-1 contingency at the key node,so as to ensure availability of the most essential feeder which provides supply to a hospital campus housing several health institutes of prime *** voltage stability index derived is tested and sPs is validated using real-time grid data.

关键词： Micro-phasor measurement unit Power system protection Voltage stability Power system stability Power distribution smart grids

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Mental Illness Disorder Diagnosis Using Emotion Variation Detection from Continuous English speech

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Computers, Materials & Continua 2021年第12期69卷 3217-3238页

作者： s.Lalitha deepa Gupta Mohammed Zakariah Yousef Ajami Alotaibi Department of Electronics&Communication Engineering Amrita School of EngineeringAmrita Vishwa VidyapeethamBengaluruIndia Department of Computer science&Engineering Amrita School of EngineeringAmrita Vishwa VidyapeethamBengaluruIndia Department of Computer Engineering College of Computer and Information SciencesKing Saud UniversitySaudi Arabia

Automatic recognition of human emotions in a continuous dialog model remains challenging where a speaker’s utterance includes several sentences that may not always carry a single *** work with standalone speech emotion recognition(sER)systems proposed for continuous speech only has been *** the recent decade,various effective sER systems have been proposed for discrete speech,i.e.,short speech *** would be more helpful if these systems could also recognize emotions from continuous ***,if these systems are applied directly to test emotions from continuous speech,emotion recognition performance would not be similar to that achieved for discrete speech due to the mismatch between training data(from training speech)and testing data(from continuous speech).The problem may possibly be resolved if an existing sER system for discrete speech is ***,in this work the author’s existing effective sER system for multilingual and mixed-lingual discrete speech is enhanced by enriching the cepstral speech feature set with bi-spectral speech features and a unique functional set of Mel frequency cepstral coefficient features derived from a sine filter *** augmentation is applied to combat skewness of the sER system toward certain *** using random forest is *** enhanced sER system is used to predict emotions from continuous speech with a uniform segmentation *** to data scarcity,several audio samples of discrete speech from the sAVEE database that has recordings in a universal language,i.e.,English,are concatenated resulting in multi-emotional speech ***,fear,sad,and neutral emotions,which are vital during the initial investigation of mentally disordered individuals,are selected to build six categories of multi-emotional *** results demonstrate the suitability of the proposed method for recognizing emotions from continuous speech as well as from discrete speech.

关键词： Continuous speech cepstral bi-spectral multi-emotional discrete emotion filter bank mental illness

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Transient Behavior of a single-server Markovian Queue with Balking and Working Vacation Interruptions

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Journal of the operations Research society of China 2021年第2期9卷 321-341页

作者： Arumugam Azhagappan Thirunavukkarasu deepa Department of Mathematics St.Anne’s College of Engineering and TechnologyAnna UniversityPanrutiTamilnadu 607110India Department of Mathematics Idhaya College of Arts and Science for WomenPondicherry UniversityPakkamudayanpetPuducherry 605008India

This paper studies the time-dependent analysis of an M/M/1 queueing model with single,multiple working vacation,balking and vacation *** the system becomes empty,the server commences working *** the working vacation period,if the queue length reaches a positive threshold value‘k’,the working vacation of the server is interrupted and it immediately starts the service in an exhaustive *** working vacations,the customers become discouraged due to the slow service and possess balking *** transient system size probabilities of the proposed model are derived explicitly using the method of generating function and continued *** performance indices such as average and variance of system size are also ***,numerical simulations are presented to analyze the impact of system parameters.

关键词： The M/M/1 queue single and multiple working vacation Balking Vacation interruption Continued fractions Transient probabilities

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