scholarly journals ADME prediction with KNIME: A retrospective contribution to the second “Solubility Challenge”

ADMET & DMPK ◽  
2021 ◽  
Author(s):  
Gabriela Falcón-Cano ◽  
Christophe Molina ◽  
Miguel Angel Cabrera-Pérez
Keyword(s):  
Computational Models ◽  
Model Performance ◽  
Aqueous Solubility ◽  
Drug Solubility ◽  
Training Set ◽  
Drug Candidates ◽  
Creative Commons ◽  
Solid Form ◽  
Open Access Article

Computational models for predicting aqueous solubility from the molecular structure represent a promising strategy from the perspective of drug design and discovery. Since the first “Solubility Challenge”, these initiatives have marked the state-of-art of the modelling algorithms used to predict drug solubility. In this regard, the quality of the input experimental data and its influence on model performance has been frequently discussed. In our previous study, we developed a computational model for aqueous solubility based on recursive random forest approaches. The aim of the current commentary is to analyse the performance of this already trained predictive model on the molecules of the second “Solubility Challenge”. Even when our training set has inconsistencies related to the pH, solid form and temperature conditions of the solubility measurements, the model was able to predict the two sets from the second “Solubility Challenge” with statistics comparable to those of the top ranked models. Finally, we provided a KNIME automated workflow to predict the aqueous solubility of new drug candidates, during the early stages of drug discovery and development, for ensuring the applicability and reproducibility of our model. ©2021 by the authors. This article is an open-access article distributed under the terms and conditions of the Creative Commons Attribution license (http://creativecommons.org/licenses/by/4.0/).  

Exploration on the Drug Solubility Enhancement in Aqueous Medium with the Help of Endo-Functionalized Molecular Tubes: A Computational Approach

2021 ◽  
Author(s):  
Rabindranath Paul ◽  
Sandip Paul
Keyword(s):  
Pharmaceutical Industry ◽  
Aqueous Medium ◽  
Aqueous Solubility ◽  
Solubility Enhancement ◽  
Computational Approach ◽  
Drug Solubility ◽  
Drug Candidates ◽  
Drug Molecules ◽  
Molecular Tubes

One major problem in the pharmaceutical industry is the aqueous solubility of newly developed orally administered drug candidates. More than 50 % of the newly developed drug molecules suffer from...

scholarly journals Perceptions of plagiarism among undergraduate medical students in Rawalpindi, Pakistan

2019 ◽  
Vol 35 (2) ◽  
Author(s):  
Arslaan Javaeed ◽  
Abdus Salam Khan ◽  
Shafqat Husnain Khan ◽  
Sanniya Khan Ghauri
Keyword(s):  
Medical Students ◽  
Research Society ◽  
Cross Sectional Study ◽  
Undergraduate Medical Students ◽  
Cross Sectional ◽  
Academic Field ◽  
Creative Commons ◽  
Senior Students ◽  
Open Access Article

Objectives: With the rise in the number of published papers in the biomedical field, plagiarism has become a major ethical concern as it has a direct effect on the quality of these papers. The objective of this research was to determine the perceptions of medical students towards plagiarism, the reasons students engage in plagiarism, the types of plagiarism, the consequences of plagiarism, and solutions to the problem of plagiarism. Methods: This is a cross-sectional study conducted in two medical colleges in Rawalpindi, Pakistan from June to September, 2018, using self-administered structured questionnaires. Results: Of the 1100 participants, up to 86.91% (n=956) were not aware of the existence of plagiarism, but the majority, i.e. 71.18% (n=783) have plagiarised the work of others before. Copying from colleagues or senior students is the most common type of plagiarism that medical students engage in owing to the ease with which fellow students’ work can be shared and copied. However, a lack of institutional awareness of the extent to which plagiarism exists, poor vigilance in detecting it, and the absence of clear policies to deal with plagiarism are mostly to blame. Conclusion: Plagiarism is common among medical students in developing countries, and it is necessary to create awareness about the consequences of engaging in this unethical practice both in the academic field and in the larger medical research society, in order to reduce its prevalence. How to cite this:Javaeed A, Khan AS, Khan SH, Ghauri SK. Perceptions of plagiarism among undergraduate medical students in Rawalpindi, Pakistan. Pak J Med Sci. 2019;35(2):---------. doi: https://doi.org/10.12669/pjms.35.2.33 This is an Open Access article distributed under the terms of the Creative Commons Attribution License (http://creativecommons.org/licenses/by/3.0), which permits unrestricted use, distribution, and reproduction in any medium, provided the original work is properly cited.

scholarly journals Effect of inulin-type fructans in patients undergoing cancer treatments: A systematic review

2019 ◽  
Vol 35 (2) ◽  
Author(s):  
Reihaneh Mazraeh ◽  
Fatemeh Azizi-Soleiman ◽  
Seyed Mohammad Hosein Mousavi Jazayeri ◽  
Seyyed Mohammad Ali Noori
Keyword(s):  
Systematic Review ◽  
Risk Of Bias ◽  
Cancer Treatments ◽  
Creative Commons ◽  
Positive Effects ◽  
Proliferation And Apoptosis ◽  
Science Citation Index Expanded ◽  
Present Systematic Review ◽  
Open Access Article

Background and Objective: Current studies give us inconsistent results regarding the inulin consumption in cancer patients. The results of to-date studies are summarized in this systematic review. Methods: Web of Science (Science citation index expanded), PubMed (Medline), Embase and CENTRAL Science direct, Google scholar, Scopus and Cochrane were searched. Cochrane Collaboration’s ‘Risk of Bias’ tool was used to assess the quality of included articles. Results: Our search yielded 2652 studies after the elimination of duplicates. Three randomized controlled trials (RCTs), reporting results from 197 patients, were eligible for inclusion in the present systematic review. Risk of bias in these studies was assessed as high and moderate. Conclusion: The available evidence is inconclusive regarding the effect of inulin and oligofructose on cancer outcomes. Nonetheless, possible inulin positive effects including improved stool consistency after abdomen radiotherapy and increased stool butyrate content which is involved in controlling tumor cells proliferation and apoptosis should not be denied. Further research is needed in this area before strong conclusions can be drawn. How to cite this:Mazraeh R, Azizi-Soleiman F, Jazayeri SMHM, Noori SMA. Effect of inulin-type fructans in patients undergoing cancer treatments: A systematic review. Pak J Med Sci. 2019;35(2):---------. doi: https://doi.org/10.12669/pjms.35.2.701 This is an Open Access article distributed under the terms of the Creative Commons Attribution License (http://creativecommons.org/licenses/by/3.0), which permits unrestricted use, distribution, and reproduction in any medium, provided the original work is properly cited.

scholarly journals The Impacts of Red-Emitting SrwFxByOz:Eu2+,Sm2+ Phosphor on Color Quality of Dual-Layer Phosphor Geometry

2018 ◽  
Vol 2 (3) ◽  
pp. 208
Author(s):  
Doan Quoc Anh Nguyen
Keyword(s):  
Luminous Flux ◽  
Creative Commons ◽  
Color Quality ◽  
Yellow Phosphorus ◽  
Quality Scale ◽  
Remote Phosphor ◽  
Different Color ◽  
Color Rendering ◽  
Open Access Article

When the features of remote phosphor structure are compared with these of conformal phosphor or in-cup phosphor, it is recognized that it is more outstanding than the rest about luminous flux but the quality of color tends to be worse. Through that we have grasped these disadvantages and find out many studies in order to improve the color of the remote phosphor structure. In this study, we propose a dual-layer remote phosphor structure that could improve the color rendering index (CRI) and color quality scale (CQS) for WLEDs. In this study, three similar WLEDs structures but having different color temperatures including 5600 K, 6600 K and 7700K are applied. The principal idea is putting a red phosphoric layer SrwFxByOz:Eu2+,Sm2+ on the yellow phosphorus layer YAG:Ce3+. The results show that SrwFxByOz:Eu2+,Sm2+  brings great benefits to increasing CRI and CQS. Specifically, the greater the concentration of SrwFxByOz:Eu2+,Sm2+ has, the higher CRI and CQS get. However, the declining trend of luminous flux occurs when the SrwFxByOz:Eu2+,Sm2+ concentration exceeds the level. This can be demonstrated through the results of the study and be explained by the Mie dispersion theory and the Lambert-Beer law. The results of this article are important in making WLEDs of higher color quality.  This is an Open Access article distributed under the terms of the Creative Commons Attribution License (http://creativecommons.org/licenses/by/4.0/), which permits unrestricted use, distribution, and reproduction in any medium, provided the original work is properly cited.

scholarly journals Imaging of Pulmonary Post-Tuberculosis Sequelae

2019 ◽  
Vol 36 (ICON-Suppl) ◽  
Author(s):  
Rafeah Rafeah Khan ◽  
Nuzhat Irfan Malik ◽  
Abdul Razaque
Keyword(s):  
Health Hazard ◽  
Infectious Agent ◽  
Treatment Completion ◽  
Airway Disease ◽  
Major Health ◽  
Creative Commons ◽  
Pictorial Review ◽  
Special Supplement ◽  
Open Access Article

Worldwide, tuberculosis (TB) is one of the top 10 causes of death, and the leading cause from a single infectious agent. Pakistan has an overwhelming burden of TB and it is a major health hazard for the majority of the rural population. The lung continues to be the most common site of involvement and even after completion of treatment residual changes remain which may affect quality of life.Complications of TB after treatment completion can often be misinterpreted for other active diseases so it is important to recognize and understand the radiologic manifestations of the thoracic sequelae. Post TB sequelae can be categorized into parenchymal, airway disease, pleural/chest wall, vascular and mediastinal. These residual changes can be minor however, some can be debilitating and even fatal.The purpose of this pictorial review is to show the spectrum of residual changes seen on chest radiography and/or computed tomography that persist after treatment completion and bacteriological cure. doi: https://doi.org/10.12669/pjms.36.ICON-Suppl.1722 How to cite this:Khan R, Malik NI, Razaque A. Imaging of Pulmonary Post-Tuberculosis Sequelae . Pak J Med Sci. Special Supplement ICON 2020. 2020;36(1):S75-S82. doi: https://doi.org/10.12669/pjms.36.ICON-Suppl.1722 This is an Open Access article distributed under the terms of the Creative Commons Attribution License (http://creativecommons.org/licenses/by/3.0), which permits unrestricted use, distribution, and reproduction in any medium, provided the original work is properly cited.

scholarly journals COVID-19 Pandemic and Medical Education in Nigeria

2021 ◽  
Vol 5 (2) ◽  
pp. 65-67
Author(s):  
Fatima Usman ◽  
Zubairu Iliyasu ◽  
Hamisu Salihu ◽  
Muktar Aliyu
Keyword(s):  
Medical Education ◽  
Medical Training ◽  
Digital Learning ◽  
Creative Commons ◽  
Contact Hours ◽  
E Learning ◽  
Learning Platforms ◽  
Work First ◽  
Open Access Article

The emergence of the COVID-19 pandemic has affected the learning process and outcome of medical education. In this commentary, we discuss the effect of COVID-19 on medical education in Nigeria. The disruption of educational services due to government-imposed lockdown and subsequent transition to e-learning with reduction in direct tutor-trainee contact hours to limit virus spread have had a profound effect on the quality of medical education. These measures have impacted adversely on the proficiency, and the intellectual, psychological, financial and social wellbeing of trainees, worsened by a compromised educational system from pre-existing challenges militating against quality education. Prompt re-evaluation of all aspects of medical training with emphasis on developing digital learning platforms that will enable trainees to acquire the needed knowledge and improve learning outcomes is paramount, as it is likely the effects of COVID-19 will linger for a while.   Copyright © 2021 Usman, et al. Published by Global Health and Education Projects, Inc. This is an open-access article distributed under the terms of the Creative Commons Attribution License (CC BY 4.0) which permits unrestricted use, distribution, and reproduction in any medium, provided the original work, first published in this journal, is properly cited.

scholarly journals Solubility EnhancementTechniques forPoorly Soluble Pharmaceuticals: A Review

2019 ◽  
Vol 7 (02) ◽  
pp. 09-16
Author(s):  
Jyoti Gupta ◽  
Anjana Devi
Keyword(s):  
Aqueous Solubility ◽  
Systemic Circulation ◽  
Peptic Ulcers ◽  
Drug Solubility ◽  
Formulation Development ◽  
Drug Candidates ◽  
Poorly Soluble ◽  
Poorly Soluble Drug ◽  
New Formulation ◽  
Rate Limiting

Among newly discovered chemical entities about 40% drugs are hydrophobic which are failed to reach market due to their low aqueous solubility. For orally administered drugs solubility is one of the rate limiting parameter to achieve their desired concentration in systemic circulation for pharmacological response.Drug efficacy can be limited due to poor aqueous solubility and some drugs also show side effects like gastric irritation, peptic ulcers,due to their poor solubility. Because of solubility problem of many drugs the bioavailability of them gets affected and hence solubility enhancement becomes challenging. The present review is devoted to various traditional and novel techniques for enhancing drug solubility to reduce the percentage of poorly soluble drug candidates eliminated from the new formulation development.

Financial Interdependence among Malay Older People in the Community: An interpretative phenomenological analysis

2017 ◽  
Vol 2 (5) ◽  
pp. 135
Author(s):  
Ahmad Shahir Abdul Mutalib ◽  
Akehsan Haji Dahlan ◽  
Ajau Danis
Keyword(s):  
Quality Of Life ◽  
Older People ◽  
Interpretative Phenomenological Analysis ◽  
Publishing House ◽  
Phenomenological Analysis ◽  
Financial Assistance ◽  
Depth Interview ◽  
International Publishing ◽  
Open Access Article

This study explores the practice of financial interdependence among Malay older people who live in the community in Malaysia. Eleven Malay older people participated in this qualitative study by an in-depth interview. The data was analyzed using six stages of the interpretative phenomenological analysis. Two main themes emerged from the interview transcripts are issues regarding living expenses and financial assistance. Financial interdependence is one of the most effective ways for the Malay older people in the community in Malaysia to adapt their retired status, to achieve maximum life satisfaction and productivity thereby improving their overall quality of life.Keywords: Financial interdependence, Older people, Quality of life, Interpretative phenomenological analysisISSN: 2398-4287© 2017. The Authors. Published for AMER ABRA by e-International Publishing House, Ltd., UK. This is an open access article under the CC BYNC-ND license (http://creativecommons.org/licenses/by-nc-nd/4.0/). Peer–review under responsibility of AMER (Association of Malaysian Environment-Behaviour Researchers), ABRA (Association of Behavioural Researchers on Asians) and cE-Bs (Centre for Environment-Behaviour Studies), Faculty of Architecture, Planning & Surveying, Universiti Teknologi MARA, Malaysia.

ADAPTAÇÃO E APLICAÇÃO DE MÉTODOS DE INTELIGÊNCIA COMPUTACIONAL PARA A ESTIMAÇÃO DE UMA FONTE DE POLUENTES EM ESTUÁRIOS

Engevista ◽  
2014 ◽  
Vol 17 (2) ◽  
pp. 152
Author(s):  
Radael De Souza Parolin ◽  
Pedro Paulo Gomes Watts Rodrigues ◽  
Antônio J. Silva Neto
Keyword(s):  
Computational Intelligence ◽  
Computational Models ◽  
Source Position ◽  
Iterative Search ◽  
Contaminant Source ◽  
Resources Management ◽  
Search Spaces ◽  
Grid Points ◽  
Computational Intelligence Methods

The quality of a given water body can be assessed through the analysis of a number of indicators. Mathematical and computational models can be built to simulate the behavior of these indicators (observable variables), in such a way that different scenarios can be generated, supporting decisions regarding water resources management. In this study, the transport of a conservative contaminant in an estuarine environment is simulated in order to identify the position and intensity of the contaminant source. For this, it was formulated an inverse problem, which was solved through computational intelligence methods. This approach required adaptations to these methods, which had to be modified to relate the source position to the discrete mesh points of the domain. In this context, two adaptive techniques were developed. In one, the estimated points are projected to the grid points, and in the other, points are randomly selected in the iterative search spaces of the methods. The results showed that the methodology here developed has a strong potential in water bodies’ management and simulation.

scholarly journals Nodule Detection with Convolutional Neural Network Using Apache Spark and GPU Frameworks

2021 ◽  
Vol 11 (6) ◽  
pp. 2838
Author(s):  
Nikitha Johnsirani Venkatesan ◽  
Dong Ryeol Shin ◽  
Choon Sung Nam
Keyword(s):  
Neural Network ◽  
Radiation Dose ◽  
Convolutional Neural Network ◽  
Model Performance ◽  
Performance Comparison ◽  
Apache Spark ◽  
Training Time ◽  
Learning Framework ◽  
Proposed Model

In the pharmaceutical field, early detection of lung nodules is indispensable for increasing patient survival. We can enhance the quality of the medical images by intensifying the radiation dose. High radiation dose provokes cancer, which forces experts to use limited radiation. Using abrupt radiation generates noise in CT scans. We propose an optimal Convolutional Neural Network model in which Gaussian noise is removed for better classification and increased training accuracy. Experimental demonstration on the LUNA16 dataset of size 160 GB shows that our proposed method exhibit superior results. Classification accuracy, specificity, sensitivity, Precision, Recall, F1 measurement, and area under the ROC curve (AUC) of the model performance are taken as evaluation metrics. We conducted a performance comparison of our proposed model on numerous platforms, like Apache Spark, GPU, and CPU, to depreciate the training time without compromising the accuracy percentage. Our results show that Apache Spark, integrated with a deep learning framework, is suitable for parallel training computation with high accuracy.

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