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https://www.readbyqxmd.com/read/29319225/de-novo-design-of-bioactive-small-molecules-by-artificial-intelligence
#1
Daniel Merk, Lukas Friedrich, Francesca Grisoni, Gisbert Schneider
Generative artificial intelligence offers a fresh view on molecular design. We present the first-time prospective application of a deep learning model for designing new druglike compounds with desired activities. For this purpose, we trained a recurrent neural network to capture the constitution of a large set of known bioactive compounds represented as SMILES strings. By transfer learning, this general model was fine-tuned on recognizing retinoid X and peroxisome proliferator-activated receptor agonists. We synthesized five top-ranking compounds designed by the generative model...
January 10, 2018: Molecular Informatics
https://www.readbyqxmd.com/read/29319146/prevalence-and-predictors-of-over-the-counter-medication-use-among-adolescents-in-the-united-arab-emirates
#2
Caroline Barakat-Haddad, Ayesha Siddiqua
The patterns of over-the-counter medication (OTC) usage among adolescents living in the United Arab Emirates (UAE) remains largely understudied. The objectives of this study are: (1) to determine the profile of OTC use among UAE adolescents; and (2) to determine the biological or physical, psychological or behavioural, and social predictors of OTC use among the UAE adolescent population. Using a cross-sectional study design, data were collected on the prevalence of OTC use for a sample of 6363 adolescents. Overall, 51% of participants in this study reported OTC use...
January 2, 2018: Eastern Mediterranean Health Journal, la Revue de Santé de la Méditerranée Orientale
https://www.readbyqxmd.com/read/29318818/-location-information-acquisition-and-sharing-application-design-in-national-census-of-chinese-medicine-resources
#3
Xiao-Bo Zhang, Meng Li, Hui Wang, Lan-Ping Guo, Lu-Qi Huang
In literature, there are many information on the distribution of Chinese herbal medicine. Limited by the technical methods, the origin of Chinese herbal medicine or distribution of information in ancient literature were described roughly. It is one of the main objectives of the national census of Chinese medicine resources, which is the background information of the types and distribution of Chinese medicine resources in the region. According to the national Chinese medicine resource census technical specifications and pilot work experience, census team with "3S" technology, computer network technology, digital camera technology and other modern technology methods, can effectively collect the location information of traditional Chinese medicine resources...
November 2017: Zhongguo Zhong Yao za Zhi, Zhongguo Zhongyao Zazhi, China Journal of Chinese Materia Medica
https://www.readbyqxmd.com/read/29310843/rational-design-of-mouse-models-for-cancer-research
#4
REVIEW
Marietta Landgraf, Jacqui A McGovern, Peter Friedl, Dietmar W Hutmacher
The laboratory mouse is widely considered as a valid and affordable model organism to study human disease. Attempts to improve the relevance of murine models for the investigation of human pathologies led to the development of various genetically engineered, xenograft and humanized mouse models. Nevertheless, most preclinical studies in mice suffer from insufficient predictive value when compared with cancer biology and therapy response of human patients. We propose an innovative strategy to improve the predictive power of preclinical cancer models...
January 5, 2018: Trends in Biotechnology
https://www.readbyqxmd.com/read/29304370/the-expanding-landscape-of-alternative-splicing-variation-in-human-populations
#5
REVIEW
Eddie Park, Zhicheng Pan, Zijun Zhang, Lan Lin, Yi Xing
Alternative splicing is a tightly regulated biological process by which the number of gene products for any given gene can be greatly expanded. Genomic variants in splicing regulatory sequences can disrupt splicing and cause disease. Recent developments in sequencing technologies and computational biology have allowed researchers to investigate alternative splicing at an unprecedented scale and resolution. Population-scale transcriptome studies have revealed many naturally occurring genetic variants that modulate alternative splicing and consequently influence phenotypic variability and disease susceptibility in human populations...
January 4, 2018: American Journal of Human Genetics
https://www.readbyqxmd.com/read/29300920/simultaneous-inference-of-phenotype-associated-genes-and-relevant-tissues-from-gwas-data-via-bayesian-integration-of-multiple-tissue-specific-gene-networks
#6
Mengmeng Wu, Zhixiang Lin, Shining Ma, Ting Chen, Rui Jiang, Wing Hung Wong
Although genome-wide association studies (GWAS) have successfully identified thousands of genomic loci associated with hundreds of complex traits in the past decade, the debate about such problems as missing heritability and weak interpretability has been appealing for effective computational methods to facilitate the advanced analysis of the vast volume of existing and anticipated genetic data. Towards this goal, gene-level integrative GWAS analysis with the assumption that genes associated with a phenotype tend to be enriched in biological gene sets or gene networks has recently attracted much attention, due to such advantages as straightforward interpretation, less multiple testing burdens, and robustness across studies...
December 29, 2017: Journal of Molecular Cell Biology
https://www.readbyqxmd.com/read/29286412/basic-research-in-plasma-medicine-a-throughput-approach-from-liquids-to-cells
#7
Sander Bekeschus, Anke Schmidt, Felix Niessner, Torsten Gerling, Klaus-Dieter Weltmann, Kristian Wende
In plasma medicine, ionized gases with temperatures close to that of vertebrate systems are applied to cells and tissues. Cold plasmas generate reactive species known to redox regulate biological processes in health and disease. Pre-clinical and clinical evidence points to beneficial effects of plasma treatment in the healing of chronic ulcer of the skin. Other emerging topics, such as plasma cancer treatment, are receiving increasing attention. Plasma medical research requires interdisciplinary expertise in physics, chemistry, and biomedicine...
November 17, 2017: Journal of Visualized Experiments: JoVE
https://www.readbyqxmd.com/read/29281244/high-density-lipoprotein-nanobiologics-for-precision-medicine
#8
Willem J M Mulder, Mandy M T van Leent, Marnix Lameijer, Edward A Fisher, Zahi A Fayad, Carlos Pérez-Medina
Nature is an inspirational source for biomedical engineering developments. Particularly, numerous nanotechnological approaches have been derived from biological concepts. For example, among many different biological nanosized materials, viruses have been extensively studied and utilized, while exosome research has gained much traction in the 21st century. In our body, fat is transported by lipoproteins, intriguing supramolecular nanostructures that have important roles in cell function, lipid metabolism, and disease...
December 27, 2017: Accounts of Chemical Research
https://www.readbyqxmd.com/read/29279824/multispectral-x-ray-imaging-to-distinguish-among-dental-materials
#9
Ann-Christin Peter, Matthias Schnaubelt, Michael Gente
Purpose: Dual-energy X-ray imaging is widely used today in various areas of medicine and in other applications. However, no similar technique exists for dental applications. In this study, we propose a dual-energy technique for dental diagnoses based on voltage-switching. Materials and Methods: The method presented in this study allowed different groups of materials to be classified based on atomic number, thereby enabling two-dimensional images to be colorized...
December 2017: Imaging Science in Dentistry
https://www.readbyqxmd.com/read/29273556/mining-ferula-gummosa-transcriptome-to-identify-mirnas-involved-in-the-regulation-and-biosynthesis-of-terpenes
#10
Ahmad Sobhani Najafabadi, Mohammad Reza Naghavi
Ferula gummosa is a well-known medicinal and industrial plant for its oleo-gum-resin named galbanum. So far, there is no information about the role of miRNAs on the production of terpenes as the major secondary metabolite of galbanum. In the present study, RNA-seq data on the root and flower of the plant were used to predict miRNAs and their targets using computational approaches. Additionally, biological network analyses were used to unravel the direct or indirect regulatory effects of miRNAs on the targets involved in terpene biosynthesis...
December 19, 2017: Gene
https://www.readbyqxmd.com/read/29249974/computational-modeling-in-liver-surgery
#11
REVIEW
Bruno Christ, Uta Dahmen, Karl-Heinz Herrmann, Matthias König, Jürgen R Reichenbach, Tim Ricken, Jana Schleicher, Lars Ole Schwen, Sebastian Vlaic, Navina Waschinsky
The need for extended liver resection is increasing due to the growing incidence of liver tumors in aging societies. Individualized surgical planning is the key for identifying the optimal resection strategy and to minimize the risk of postoperative liver failure and tumor recurrence. Current computational tools provide virtual planning of liver resection by taking into account the spatial relationship between the tumor and the hepatic vascular trees, as well as the size of the future liver remnant. However, size and function of the liver are not necessarily equivalent...
2017: Frontiers in Physiology
https://www.readbyqxmd.com/read/29201868/the-scope-of-big-data-in-one-medicine-unprecedented-opportunities-and-challenges
#12
REVIEW
Molly E McCue, Annette M McCoy
Advances in high-throughput molecular biology and electronic health records (EHR), coupled with increasing computer capabilities have resulted in an increased interest in the use of big data in health care. Big data require collection and analysis of data at an unprecedented scale and represents a paradigm shift in health care, offering (1) the capacity to generate new knowledge more quickly than traditional scientific approaches; (2) unbiased collection and analysis of data; and (3) a holistic understanding of biology and pathophysiology...
2017: Frontiers in Veterinary Science
https://www.readbyqxmd.com/read/29199717/tumor-characteristics-and-metabolic-quantification-in-carcinoma-breast-an-institutional-experience
#13
I P Dubey, A Jain, M S Chauhan, R Kumar, S Agarwal, B Kishore, M G Vishnoi, D Paliwal, A R John, N Kumar, A Sharma, A G Pandit
BACKGROUND: In India, carcinoma breast is the most common cancer among urban women population and second most common cancer after carcinoma cervix in rural areas. One in 22 women in India develops carcinoma of the breast in their lifetime. Fluorine-18-fluoro-2-deoxy-D-glucose (18F-FDG) uptake in breast cancer usually indicates the degree of tumor metabolism and hence can predict its behavior and prognosis. On the other hand, the estrogen receptor (ER), progesterone receptor (PR), and human epidermal growth factor receptor-2 (HER-2) or neu state of breast cancer is a biomarker that provides important prognostic information in addition to predicting response to therapy...
January 2017: Indian Journal of Cancer
https://www.readbyqxmd.com/read/29194464/computer-aided-biomarker-discovery-for-precision-medicine-data-resources-models-and-applications
#14
Yuxin Lin, Fuliang Qian, Li Shen, Feifei Chen, Jiajia Chen, Bairong Shen
Biomarkers are a class of measurable and evaluable indicators with the potential to predict disease initiation and progression. In contrast to disease-associated factors, biomarkers hold the promise to capture the changeable signatures of biological states. With methodological advances, computer-aided biomarker discovery has now become a burgeoning paradigm in the field of biomedical science. In recent years, the 'big data' term has accumulated for the systematical investigation of complex biological phenomena and promoted the flourishing of computational methods for systems-level biomarker screening...
November 29, 2017: Briefings in Bioinformatics
https://www.readbyqxmd.com/read/29193879/organ-bioprinting-are-we-there-yet
#15
REVIEW
Guifang Gao, Ying Huang, Arndt F Schilling, Karen Hubbell, Xiaofeng Cui
About 15 years ago, bioprinting was coined as one of the ultimate solutions to engineer vascularized tissues, which was impossible to accomplish using the conventional tissue fabrication approaches. With the advances of 3D-printing technology during the past decades, one may expect 3D bioprinting being developed as much as 3D printing. Unfortunately, this is not the case. The printing principles of bioprinting are dramatically different from those applied in industrialized 3D printing, as they have to take the living components into account...
November 29, 2017: Advanced Healthcare Materials
https://www.readbyqxmd.com/read/29190967/differential-prioritization-of-therapies-to-subtypes-of-triple-negative-breast-cancer-using-a-systems-medicine-method
#16
Henri Wathieu, Naiem T Issa, Aileen I Fernandez, Manisha Mohandoss, Deanna M Tiek, Jennifer L Franke, Stephen W Byers, Rebecca B Riggins, Sivanesan Dakshanamurthy
Triple negative breast cancer (TNBC) is a group of cancers whose heterogeneity and shortage of effective drug therapies has prompted efforts to divide these cancers into molecular subtypes. Our computational platform, entitled GenEx-TNBC, applies concepts in systems biology and polypharmacology to prioritize thousands of approved and experimental drugs for therapeutic potential against each molecular subtype of TNBC. Using patient-based and cell line-based gene expression data, we constructed networks to describe the biological perturbation associated with each TNBC subtype at multiple levels of biological action...
November 3, 2017: Oncotarget
https://www.readbyqxmd.com/read/29186305/systems-bioinformatics-increasing-precision-of-computational-diagnostics-and-therapeutics-through-network-based-approaches
#17
Anastasis Oulas, George Minadakis, Margarita Zachariou, Kleitos Sokratous, Marilena M Bourdakou, George M Spyrou
Systems Bioinformatics is a relatively new approach, which lies in the intersection of systems biology and classical bioinformatics. It focuses on integrating information across different levels using a bottom-up approach as in systems biology with a data-driven top-down approach as in bioinformatics. The advent of omics technologies has provided the stepping-stone for the emergence of Systems Bioinformatics. These technologies provide a spectrum of information ranging from genomics, transcriptomics and proteomics to epigenomics, pharmacogenomics, metagenomics and metabolomics...
November 27, 2017: Briefings in Bioinformatics
https://www.readbyqxmd.com/read/29184413/near-fatal-asthma-responsive-to-mepolizumab-after-failure-of-omalizumab-and-bronchial-thermoplasty
#18
Francesco Menzella, Carla Galeone, Mirco Lusuardi, Anna Simonazzi, Claudia Castagnetti, Patrizia Ruggiero, Nicola Facciolongo
Severe asthma affects between 5% and 10% of patients with asthma worldwide and requires best standard therapies at maximal doses, but there is a subgroup of patients refractory to all treatments. We share a case report of a 53-year-old woman with a history of severe allergic asthma that progressively worsened over the years despite the best therapy. She had been hospitalized 35 times, including nine admissions to the respiratory intensive care unit due to severe exacerbations. To rule out other possible diagnoses, several investigations were performed, such as computed tomography scan of the chest and neck, fiberoptic laryngoscopy, antineutrophil cytoplasmic antibodies, and complete blood cell count...
2017: Therapeutics and Clinical Risk Management
https://www.readbyqxmd.com/read/29176608/computational-derivation-of-a-molecular-framework-for-hair-follicle-biology-from-disease-genes
#19
Rachel K Severin, Xinwei Li, Kun Qian, Andreas C Mueller, Lynn Petukhova
Knowledge about genetic drivers of disease increases the efficiency of interpreting patient DNA sequence and helps to identify and prioritize biological points of intervention. Discoveries of genes with single mutations exerting substantial phenotypic impact reliably provide new biological insight, although such approaches tend to generate knowledge that is disjointed from the complexity of biological systems governed by elaborate networks. Here we sought to facilitate diagnostic sequencing for hair disorders and assess the underlying biology by compiling an archive of 684 genes discovered in studies of monogenic disorders and identifying molecular annotations enriched by them...
November 24, 2017: Scientific Reports
https://www.readbyqxmd.com/read/29175698/lipophilicity-assessement-in-drug-discovery-experimental-and-theoretical-methods-applied-to-xanthone-derivatives
#20
Álvaro Santos, José Xavier Soares, Sara Cravo, Maria E Tiritan, Salette Reis, Carlos Afonso, Carla Fernandes, Madalena M M Pinto
For the last several years, searching of new xanthone derivatives (XDs) with potential pharmacological activities has remained one of the main areas of interest of our group. The optimization of biological activity and drug-like properties of hits and leads is crucial at early stage of the drug discovery pipeline. Lipophilicity is one of the most important drug-like properties having a great impact in both pharmacokinetics and pharmacodynamics processes. In this work, we describe the lipophilicity of a small library of bioactive XDs, previously synthesized by our group, using different methods: computational, vortex-assisted liquid-liquid microextraction coupled with high-performance liquid chromatography (VALLME-HPLC), reversed-phase high-performance thin layer chromatography (RP-HPTLC), reversed-phase high-performance liquid chromatography (RP-HPLC), and biomembrane model by the partition between micelles and aqueous phase...
November 10, 2017: Journal of Chromatography. B, Analytical Technologies in the Biomedical and Life Sciences
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