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Combinatorial Chemistry & High Throughput Screening

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https://www.readbyqxmd.com/read/28413975/the-safety-of-ovarian-preservation-in-stage-i-endometrioid-adenocarcinoma-based-on-propensity-score-matching
#1
Ting Hou, Zhen Wang, Yidi Sun, Chenglin Liu, Junyi Li, Yixue Li
Most patients with early stage endometrioid adenocarcinoma are treated with hysterectomy and bilateral oophorectomy to prevent ovarian metastasis. But this surgical menopause leads to some long-term sequelae for premenopausal women, especially for young women of childbearing age. This population-based study was to evaluate the safety of ovarian preservation in young women with stage I endometrioid adenocarcinoma.Patients of age 50 or younger than 50 with stage I endometrioid adenocarcinoma were explored from the Surveillance, Epidemiology, and End Results program database during 2004 to 2013...
April 17, 2017: Combinatorial Chemistry & High Throughput Screening
https://www.readbyqxmd.com/read/28413974/identification-of-cell-cycle-regulated-genes-by-convolutional-neural-network
#2
Chenglin Liu, Peng Cui, Tao Huang
BACKGROUND: The cell cycle-regulated genes express periodically with the cell cycle stages, and the identification and study of these genes can provide a deep understanding of the cell cycle process. Large false positives and low overlaps are big problems in cell cycle-regulated gene detection. METHODS: Here, a computational framework called DLGene was proposed for cell cycle-regulated gene detection. It is based on the convolutional neural network, a deep learning algorithm representing raw form of data pattern without assumption of their distribution...
April 17, 2017: Combinatorial Chemistry & High Throughput Screening
https://www.readbyqxmd.com/read/28413973/docking-related-survey-on-natural-product-based-new-monoamine-oxidase-inhibitors-and-their-therapeutic-potential
#3
Priyanka Dhiman, Neelam Malik, Anurag Khatkar
This is an exciting period for research on monoamine oxidase and its effects on central nervous system. As the current hitting-one-target therapeutic strategy has become quite inefficient for the treatment of various neurological disorders. The objective of this review is to identify and critically discuss the computational development of multi-target natural and related ligand-MAO protein docking approaches in the study of monoamine oxidase (MAO) enzymes. Computational development of the new compounds form natural and related synthetic origin, active as MAO inhibitors (MAOIs) were discussed in some detail...
April 14, 2017: Combinatorial Chemistry & High Throughput Screening
https://www.readbyqxmd.com/read/28412906/combined-approach-of-qsar-and-docking-studies-for-the-design-of-local-anaesthetic-agents
#4
S Zheng
BACKGROUND: Heterocyclic scaffold, benzotriazole and its derivatives are potential anaesthetic agents that are acting locally. OBJECTIVE: QSAR and docking analysis of previously synthesized benzotriazolyl derivatives were modelled for their local anaesthetic action using computer assisted multiple regression analysis. It provides the insight about the structural requirements for the local anaesthetic action. METHOD: A training set comprises of 16 molecules and test set of 8 molecules were selected for present investigation by using sphere exclusion method with dissimilarity value of +4...
April 13, 2017: Combinatorial Chemistry & High Throughput Screening
https://www.readbyqxmd.com/read/28302019/the-breakthroughs-in-cancer-immune-checkpoint-based-therapy-a-review-of-development-in-immune-checkpoint-study-and-its-application
#5
Yao Huang, Dong Liang, Jingfeng Liu, Jinhua Zeng, Yongyi Zeng
Recently, immunotherapy has attracted more attentions to fight cancer due to its selectivity, long lasting effects, and demonstrated better overall survival and tolerance, when compared to patients treated with conventional chemotherapy or radiotherapy alone. The anti-tumor response of patient with cancer is improved either by increasing the effector cell number, the production of soluble mediators, or by modulating the host's immune checkpoint. Over the last decades, many new approaches in immunotherapy have been developed, such as immune checkpoint inhibitors, chimeric antigen receptor T cells (CART), specific T-cell -receptor T cells (TCRT) and cancer vaccine, some of which has been approved by FDA to treat several cancer types...
March 15, 2017: Combinatorial Chemistry & High Throughput Screening
https://www.readbyqxmd.com/read/28302018/harmony-search-as-a-powerful-tool-for-feature-selection-in-qspr-study-of-the-drugs-lipophilicity
#6
Behnoosh Bahadori, Morteza Atabati
Lipophilicity represents one of the most studied and most frequently used fundamental physicochemical properties. In the present work harmony search (HS) algorithm is suggested to feature selection in quantitative structure-property relationship (QSPR) modeling to predict lipophilicity of neutral, acidic, basic and amphotheric drugs that were determined by UHPLC. Harmony search is a music-based metaheuristic optimization algorithm. It was affected by the observation that the aim of music is to search for a perfect state of harmony...
March 15, 2017: Combinatorial Chemistry & High Throughput Screening
https://www.readbyqxmd.com/read/28302017/targeting-pyrimidine-pathway-of-plasmodium-knowlesi-new-strategies-towards-identification-of-novel-antimalarial-chemotherapeutic-agents
#7
Mayank Rashmi, Manoj Kumar Yadav, D Swati
Plasmodium knowlesi has been recently recognized as a human malarial parasite, particularly in the region of south-east Asia. The effective prevention and treatment of this disease is increasingly bound to fail due to the emergence of drug resistance. Hence, design of new drugs against known targets is gaining importance. Pyrimidine pathway is a crucial metabolic pathway in P. knowlesi, and the enzymes involved are also unique in terms of their structure and function as compared to its human counterpart. Thus targeting Dihydroorotase, an enzyme involved in the pyrimidine pathway, provides a promising route for novel drug development...
March 15, 2017: Combinatorial Chemistry & High Throughput Screening
https://www.readbyqxmd.com/read/28302016/validation-of-tzd-scaffold-as-potential-aris-pharmacophore-modelling-atom-based-3d-qsar-and-docking-studies
#8
Lalita Dahiya, Manoj Kumar Mahapatra, Ramandeep Kaur, Vipin Kumar, Manoj Kumar
Metabolic disorders associated with diabetic patients are a serious concern. Aldose reductase (ALR2) has been identified as first rate-limiting enzyme in the polyol pathway which catalyzes the reduction of glucose to sorbitol. It represents one of the validated targets to develop potential new chemical entities for the prevention and subsequent progression of microvascular diabetic complications. In order to further understand the intricate structural prerequisites of molecules to act as ALR2 inhibitors, ligand-based pharmacophore model, atom-based 3D-QSAR and structure based drug design studies have been performed on a series of 2,4-thiazolidinedione derivatives with ALR2 inhibitory activity...
March 15, 2017: Combinatorial Chemistry & High Throughput Screening
https://www.readbyqxmd.com/read/28292251/prediction-of-lysine-malonylation-sites-based-on-pseudo-amino-acid-compositions
#9
Qilin Xiang, Kaiyan Feng, Bo Liao, Yuewu Liu, Guohua Huang
Protein malonylation is a newly discovered post-translational modification. Due to the limitations of experimental techniques, it is a great challenge to fast and accurately identify malonylation sites. We proposed a computational method to address the problem by extracting protein segments so that the lysine is at the center of each segment, which were further coded by the pseudo amino acid compositions. Then a support vector machine classifier trained by a training dataset was built to distinguish malonylation sites from non-malonylation ones...
March 14, 2017: Combinatorial Chemistry & High Throughput Screening
https://www.readbyqxmd.com/read/28292249/a-feature-and-algorithm-selection-method-for-improving-the-prediction-of-protein-structural-class
#10
Qianwu Ni, Lei Chen
Correct prediction of protein structural class is beneficial to investigation on protein functions, regulations and interactions. In recent years, several computational methods have been proposed in this regard. In this study, a feature and algorithm selection method was presented for improving the accuracy of protein structural class prediction. The amino acid compositions and physiochemical features were adopted to represent features and thirty-eight machine learning algorithms collected in Weka were employed...
March 14, 2017: Combinatorial Chemistry & High Throughput Screening
https://www.readbyqxmd.com/read/28292252/prediction-and-identification-of-kr%C3%A3-ppel-like-transcription-factors-by-machine-learning-method
#11
Zhijun Liao, Xinrui Wang, Xingyong Chend, Quan Zoub
The Krüppel-like factors (KLFs)are a family of containing zinc finger(ZF) motif transcription factors with 18 members in human genome.KLFs possess various physiological functionrelating withnumerous cancers and other diseases. Here we perform a binary-class classification of KLFs and non-KLFs and conserved motifs analysis of human KLFs. We search and cluster the protein sequences andseparate them into training datasetand test dataset(containing only negative samples), after extracting the 188-dimensional(188D) feature vectors we carry out category with four classifiers(GBDT, libSVM, RF, and k-NN), and use 10-fold cross-validation...
March 13, 2017: Combinatorial Chemistry & High Throughput Screening
https://www.readbyqxmd.com/read/28292250/computational-prediction-of-protein-epsilon-lysine-acetylation-sites-based-on-a-feature-selection-method
#12
JianZhao Gao, Xue-Wen Tao, Jia Zhao, Yuan-Ming Feng, Yu-Dong Cai, Ning Zhang
Lysine acetylation, as one type of post-translational modifications (PTM), plays key roles in cellular regulations and can be involved in a variety of human diseases. However, it is often high-cost and time-consuming to use traditional experimental approaches to identify the lysine acetylation sites. Therefore, effective computational methods should be developed to predict the acetylation sites. In this study, we developed a position-specific method for epsilon lysine acetylation site prediction. Various kinds of features such as position specific scoring matrix (PSSM), amino acid factors (AAF), and disorders were incorporated...
March 13, 2017: Combinatorial Chemistry & High Throughput Screening
https://www.readbyqxmd.com/read/28294058/recognizing-and-predicting-thioether-bridges-formed-by-lanthionine-and-%C3%AE-methyllanthionine-in-lantibiotics-using-a-random-forest-approach-with-feature-selection
#13
ShaoPeng Wang, Yu-Hang Zhang, Ning Zhang, Lei Chen, Tao Huang, Yu-Dong Cai
Lantibiotics, which are usually produced from Gram-positive bacteria, are regarded as one type of special bacteriocins. Lantibiotics have unsaturated amino acid residues formed by lanthionine (Lan) and β-methyllanthionine (MeLan) residues as a ring structure in the peptide. They are derived from the serine and threonine residues and are essential to preventing the growth of other similar strains. In this pioneering work, we firstly proposed a machine learning method to recognize and predict the Lan and MeLan residues in the protein sequences of lantibiotics...
March 10, 2017: Combinatorial Chemistry & High Throughput Screening
https://www.readbyqxmd.com/read/28294057/zno-nanorods-as-an-efficient-heterogeneous-catalyst-for-the-synthesis-of-thiazole-derivatives-in-water
#14
Sayyed Jalal Shams-Najafi, Mostafa Gholizadeh, Ali Ahmadpour, Faramarz Rostami-Charati
Thiazole derivatives are produced by using one-pot multicomponent reactions of acid chlorides, potassium thiocyanate, amino acids, alkyl bromides and ZnO nanorods (NR-ZnO) as the catalyst in water at ambient temperature. These reactions were not performed without using NR-ZnO as the catalyst. Nanorods of ZnO have been prepared by reflux procedure using sodium dodecylsulfate (SDS). Nanorods of ZnO showed a considerable improvement in the field of the product and displayed significant reusable activity.
March 10, 2017: Combinatorial Chemistry & High Throughput Screening
https://www.readbyqxmd.com/read/28294056/prediction-of-the-ebola-virus-infection-related-human-genes-using-protein-protein-interaction-network
#15
HuanHuan Cao, YuHang Zhang, Jia Zhao, Liucun Zhu, Yi Wang, JiaRui Li, Yuanming Feng, Ning Zhang
Ebola hemorrhagic fever (EHF) is caused by Ebola virus (EBOV). It is reported that human could be infected by EBOV with a high fatality rate. However, association factors between EBOV and host still tend to be ambiguous. According to the "guilt by association" (GBA) principle, proteins interacting with each other are very likely to function similarly or the same. Based on this assumption, we tried to obtain EBOV infection-related human genes in a protein-protein interaction network using Dijkstra algorithm...
March 10, 2017: Combinatorial Chemistry & High Throughput Screening
https://www.readbyqxmd.com/read/28294055/therapeutic-molecular-and-computational-aspects-of-novel-monoamine-oxidase-mao-inhibitors
#16
M Ramesh, Yussif M Dokurugu, Michael D Thompson, Mahmoud Soliman
Due to the limited number of MAOs inhibitors in the clinic and several research efforts are aimed at the discovery of novel MAOs inhibitors. At present, high specificity and a reversible mode of inhibition of MAO-A/B are cited as desirable traits in drug discovery process. This will help to reduce the probability of causing target disruption and may increase the duration of action. Most of the existing MAO inhibitors lead to side effects due to lack of affinity and selectivity. Therefore, there is an urgent need to design novel, potent, reversible and selective inhibitors for MAO-A/B...
March 10, 2017: Combinatorial Chemistry & High Throughput Screening
https://www.readbyqxmd.com/read/28290241/the-metabolomic-strategy-in-tuberculosis-therapy
#17
Nitendra Kumar, Ashwinee Kumar Shreshtha, Sanjukta Patra
Tuberculosis causes around 1.4 million deaths every year remaining to be a major cause of morbidity and mortality. Mycobacterium tuberculosis is adept at surviving the assault of our immune system, which has perplexed many researchers. Not only are they difficult to treat, but also difficult to detect accurately. The current reservoir of drugs and method to diagnose them is depleting faster than we are able to replace them with newer one. The advances made in the field of metabolomic have opened up a window of opportunities such as identification of new drug and druggable site, prediction of drug toxicity and detection of new biomarkers to accurately diagnose the disease...
March 9, 2017: Combinatorial Chemistry & High Throughput Screening
https://www.readbyqxmd.com/read/28245770/structural-exploration-of-synthetic-chromones-as-selective-mao-b-inhibitors-a-mini-review
#18
Bijo Mathew, Githa Elizabeth Mathew, Jacobus P Petzer, Anel Petzer
Specific inhibitors of monoamine oxidase (MAO)-B are considered useful therapeutic agents in targeting of neurological disorders like Alzheimer's and Parkinson's diseases. Due to the academic challenge of designing new hMAO-B inhibitors and the possibility of discovering compounds with improved properties compared to existing MAO-B inhibitors, a number of research groups are searching for new classes of chemical compounds that may act as selective hMAO-B inhibitors. Among these, chromone (4H-1-benzopyran-4-one) derivatives have recently emerged as a chemotype with specific and high potency MAO-B inhibition...
February 27, 2017: Combinatorial Chemistry & High Throughput Screening
https://www.readbyqxmd.com/read/28215146/molecular-characterization-and-in-silico-analysis-of-the-tissue-inhibitor-of-metalloproteinases-3-timp-3-gene-of-canine-mammary-tumor
#19
Pavan Kumar Yadav, Brijesh Singh Yadav, Padma Nibash Panigrahi, Vijay Tripathi, Navaneet Chaturvedi, Meena Kataria
BACKGROUND: Mammary tumors are the second most common tumors (after skin tumors) in female dogs (Canis lupus familiaris). Tissue Inhibitor of Metlloproteinases-3 (TIMP-3) is a matrix associated endogenous inhibitor of Matrix Metalloproteinases (MMPs). Cancer metastasis occurs as a result of imbalance between MMPs and TIMPs. TIMP-3 is involved significantly in regulation of MMPs as well as progression of canine mammary tumor. OBJECTIVE: The present study was conducted to identify the structural and functional relationship between TIMP-3 and MMP which can aid in identifying the role of these proteins in canine mammary tumor...
February 17, 2017: Combinatorial Chemistry & High Throughput Screening
https://www.readbyqxmd.com/read/28215145/a-novel-protein-characterization-based-on-pseudo-amino-acids-composition-and-star-like-graph-topological-indices
#20
Qi Dai, Hong Tao, Tingting Ma, Yuhua Yao, Pingan He
In the work, a new description of proteins based on five topological indices of star-like graph representation and the occurrence frequency of 20 amino acids was proposed to compare the similarities of proteins. A phylogenetic tree of eight ND6 proteins was constructed to demonstrate the effectiveness and rationality of our approach. Analogously, we applied this method to RNA polymerase proteins of some subtypes of influenza virus to infer their phylogenetic relationship. The results showed that the phylogenetic relationship among RNA polymerase of influenza virus is closely related to distributions of species virus host and geographical distribution...
February 17, 2017: Combinatorial Chemistry & High Throughput Screening
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