Advanced hybrid computational analysis of febuxostat solubility using machine learning in supercritical processing method by Turki Al Hagbani, Rami M. Alzhrani, Majed Ahmed Algarni

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Harnessing advanced computational approaches to design novel antimicrobial peptides against intracellular bacterial infections by Yanpeng Fang, Duoyang Fan, Bin Feng, Yingli Zhu, Ruyan Xie, Xiaorong Tan, Qianhui Liu, Jie Dong, Wenbin Zeng

“…This study presents a novel computational framework for efficiently screening candidate peptides against these infections. …”
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In Silico design of a multi-epitope vaccine for Human Parechovirus: Integrating immunoinformatics and computational techniques. by Arnob Sarker, Md Mahmudur Rahman, Chadni Khatun, Chandan Barai, Narayan Roy, Md Abdul Aziz, Md Omar Faruqe, Md Tofazzal Hossain

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Bioactivity Assessment of 8-Hydroxyquinoline and Monosodium Glutamate Mixed Ligand Copper Complex: Experimental and Computational by Mercy Bamigboye, Ayuba Mustapha, Friday Danjuma

“…This formed complex was analysed by microanalytical, spectral, thermal, and computational techniques to characterize its formula and structure. …”
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Experimental and Computational Study on the Tensile and Flexural Properties of Polylactic Acid filled with Boron Nitride Nanoplatelets by Harishbabu Sundarasetty, Santosh Kumar Sahu

“…The integrated experimental analysis with the Finite Element Method (FEM) computational simulation employed a multiscale modelling approach used to evaluate the effects of BNNP fillers at varying weight fractions (i.e. 0.005% to 0.04%). …”
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Advancements in Virtual Bioequivalence: A Systematic Review of Computational Methods and Regulatory Perspectives in the Pharmaceutical Industry by Nasser Alotaiq, Doni Dermawan

“…Methods: We conducted a systematic review of clinical trials using computational methods, particularly PBPK modeling, to carry out bioequivalence assessments. …”
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Investigation of the Carbon Dioxide Centrifugal Compressor Working Process using Computational Fluid Dynamics Methods by Fateeva E.S., Danilishin A.M., Kozhukhov Y.V., Kazantsev R.A.

“…The article investigates the carbon dioxide (CO₂) centrifugal compressor using computational fluid dynamics (CFD). CO₂ centrifugal compressors are used in refrigeration and cryogenic systems, power plants with subcritical and transcritical cycles, including Brayton cycle. …”
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LatentResNet: An Optimized Underwater Fish Classification Model with a Low Computational Cost by Muhab Hariri, Ercan Avsar, Ahmet Aydın

“…LatentResNet variants (large, medium, and small) are evaluated on ImageNet-1K to assess their efficiency against state-of-the-art models and on Fish4Knowledge for domain-specific performance. …”
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Forgetting phenomena in the Iowa Gambling Task: a new computational model among diverse participants by Tiancheng Yang, Chenghan Xie, Xuehe Wang

“…IntroductionThe Iowa Gambling Task (IGT) is a widely used paradigm for evaluating decision-making and executive functioning, yet existing computational models seldom account for the phenomenon of forgetting, which is critical to understanding dynamic decision processes.MethodsWe developed the Exploitation and Exploration with Forgetting (EEF) model, which integrates a dynamic forgetting parameter (λ) and participants' first-choice priors into a unified reinforcement-learning framework. …”
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Facile synthesis of some 5-(3-substituted-thiophene)-pyrimidine derivatives and their pharmacological and computational studies by S. H. Sukanya, Talavara Venkatesh, S.J. Aditya Rao, N. Shivakumara, Muthipeedika Nibin Joy

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Modeling the Effects of Vegetation on Air Purification Through Computational Fluid Dynamics in Different Neighborhoods of Beijing by Bin Cai, Haomiao Cheng, Fanding Xiang, Han Wang, Tianfang Kang

“…This study detailed the vegetation, buildings, and pollution emissions within neighborhoods by combining high-resolution imagery with field surveys. Then, a computational fluid dynamics model—validated through field monitoring—was used to design two scenarios to simulate and evaluate the air-purifying effects of vegetation in two typical Beijing neighborhoods. …”
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A computational chemistry-based approach to optimizing PD-1/PD-L1 inhibitors by Meijuan Zhai, Shiliang Ji, Haoran Hu, Yongjie Wu, Yi Shi, Ruifang Zhu, Yiguo Jiang, Yang Yang

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Distinguishing classes of neuroactive drugs based on computational physicochemical properties and experimental phenotypic profiling in planarians. by Danielle Ireland, Christina Rabeler, Sagar Rao, Rudy J Richardson, Eva-Maria S Collins

“…Drug classification was performed with the same computational methods, using either physicochemical descriptors or planarian behavioral profiling. …”
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Computational-experimental approach to drug-target interaction mapping: A case study on kinase inhibitors. by Anna Cichonska, Balaguru Ravikumar, Elina Parri, Sanna Timonen, Tapio Pahikkala, Antti Airola, Krister Wennerberg, Juho Rousu, Tero Aittokallio

“…To evaluate its performance, we first predicted unmeasured binding affinities in a large-scale kinase inhibitor profiling study, and then experimentally tested 100 compound-kinase pairs. …”
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Computational Analysis of Blended Winglet Designs to Reduce the Wake Turbulence on the Airbus A380 Wingtip by Joseph Ciano Pinto, Siva Marimuthu, Parvathy Rajendran, Manikandan Natarajan, Rajadurai Murugesan

“…With the use of modern computational fluid dynamics tools, the current A380 winglets’ performance was evaluated to identify the level of lift, drag and wake vortex patterns. …”
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Development of a subunit vaccine against the cholangiocarcinoma causing Opisthorchis viverrini: a computational approach by Mohibullah Shah, Farva Sitara, Asifa Sarfraz, Muhammad Shehroz, Tehreem Ul Wara, Asia Perveen, Najeeb Ullah, Aqal Zaman, Umar Nishan, Sarfraz Ahmed, Riaz Ullah, Essam A. Ali, Suvash Chandra Ojha

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Computational analysis of Annona muricata phytochemicals for targeted modulation of endocrine networks in polycystic ovary syndrome by Babatunji Emmanuel Oyinloye, Oluwaseun Emmanuel Agboola, Aderonke Moyosola Ayeni, Oluwatoyin Mary Oyinloye, Samuel Sunday Agboola, Olajumoke Tolulope Idowu, Makhosazana Siduduzile Mathenjwa-Goqo, Olutunmise Victoria Owolabi, Bolajoko Idiat Ogunyinka, Foluso Oluwagbemiga Osunsanmi, Basiru Olaitan Ajiboye, Olaposi Idowu Omotuyi

“…Molecular modeling and evaluations were done on three protein receptors involved in hormonal imbalance. …”
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A computational framework for defining and validating reproducible phenotyping algorithms of 313 diseases in the UK Biobank by Ana Torralbo, Jonathan M. Davitte, Damien C. Croteau-Chonka, Cai Ytsma, Chris Tomlinson, Natalie K. Fitzpatrick, Sheng-Chia Chung, Ghazaleh Fatemifar, Adrian S. Cortes, Tom G. Richardson, Matthew Barclay, Julia Carrasco-Zanini, Chris Finan, Harry Hemingway, Aroon D. Hingorani, Valerie Kuan, Claudia Langenberg, Georgios Lyratzopoulos, R. Thomas Lumbers, Maik Pietzner, Anoop D. Shah, Johan H. Thygesen, Natalie Zelenka, John C. Whittaker, Margaret G. Ehm, Spiros Denaxas

“…As a result, the current phenotyping landscape is fragmented. We developed a computational framework to harmonize electronic health record (EHR) data, participant questionnaires, and clinical registry information, defining 313 disease phenotypes among 502,356 UK Biobank (UKB) participants. …”
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Drug Repurposing for Targeting ISL LIM Homeobox 2 in Treatment of Endometriosis: A Computational Study by Soodeh Mahdian, Raha Favaedi, Gelareh Mikaeeli, Ashraf Moini, Maryam Shahhoseini

“…This study aims to repurpose drugs to target ISL2 for endometriosis treatment.Materials and Methods: In this computational study, we sought to confirm that ISL2 is an appropriate target for this study by evaluating its expression in the endometrial tissues of patients diagnosed with endometriosis, as well as in tissues from a control group of healthy women. …”
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Computational fluid dynamic analysis of temperature distribution on the integrated pyrolysis–fractionation process of used oil by Maya Ramadianti Musadi, Etih Hartati, Sofia Umaroh, Adinda Azzahra Dwi Maharani, Senna Joseph Yogaswara, Faza Rosada, Siti Salma Humaidah

“…Therefore, this study aimed to evaluate temperature distribution in the fractionation column of integrated pyrolysis-fractionation system of used oil, providing a basis for potential scale-up. …”
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