Search Results - "Computational biology and chemistry"

Chaos enhanced grey wolf optimization wrapped ELM for diagnosis of paraquat-poisoned patients by Zhao, Xuehua, Zhang, Xiang, Cai, Zhennao, Tian, Xin, Wang, Xianqin, Huang, Ying, Chen, Huiling, Hu, Lufeng

“…Paraquat (PQ) poisoning seriously harms the health of humanity. An effective diagnostic method for paraquat poisoned patients is a crucial concern…”
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Molecular docking studies, charge transfer excitation and wave function analyses (ESP, ELF, LOL) on valacyclovir : A potential antiviral drug by B., Fathima Rizwana, Prasana, Johanan Christian, Muthu, S., Abraham, Christina Susan

“…[Display omitted] •The molecular structure was optimized and the band gap energy was calculated.•UV spectral analysis was made and the charge transfer due to…”
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A comprehensive application: Molecular docking and network pharmacology for the prediction of bioactive constituents and elucidation of mechanisms of action in component-based Chinese medicine by Jiao, Xinyi, Jin, Xin, Ma, Yuanyuan, Yang, Yang, Li, Jinjing, Liang, Liuyi, Liu, Rui, Li, Zheng

“…[Display omitted] •The combining of molecular docking and network pharmacology provides a way for the study of traditional Chinese medicine.•Based on the…”
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Synthesis, structural elucidation, DFT calculation, biological studies and DNA interaction of some aryl hydrazone Cr3+, Fe3+, and Cu2+ chelates by Abu-Dief, Ahmed M., El-Khatib, Rafat M., Aljohani, Faizah S., Al-Abdulkarim, Hessah A., Alzahrani, Seraj, El-Sarrag, Gehad, Ismael, Mohamed

“…The current research focuses on the treatment of Cr(III), Fe(III) and Cu(II) metal ions with aryl hydrazone ligand named…”
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Geo-Measures: A PyMOL plugin for protein structure ensembles analysis by Kagami, Luciano Porto, das Neves, Gustavo Machado, Timmers, Luís Fernando Saraiva Macedo, Caceres, Rafael Andrade, Eifler-Lima, Vera Lucia

“…[Display omitted] •New PyMOL plugin for trajectory analysis of Molecular Dynamics simulations.•User-friendly Graphical Interface.•14 analysis tools.•Specific…”
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Spectroscopic elucidation (FT-IR, FT-Raman and UV-visible) with NBO, NLO, ELF, LOL, drug likeness and molecular docking analysis on 1-(2-ethylsulfonylethyl)-2-methyl-5-nitro-imidazole: An antiprotozoal agent by Manjusha, P., Prasana, Johanan Christian, Muthu, S., Rizwana, B. Fathima

“…In this present study, an amalgamation of experimental and theoretical investigation on the molecular structure, MEP, ELF, LOL, NBO, drug likeness and…”
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Tuning hyperparameters of machine learning algorithms and deep neural networks using metaheuristics: A bioinformatics study on biomedical and biological cases by Nematzadeh, Sajjad, Kiani, Farzad, Torkamanian-Afshar, Mahsa, Aydin, Nizamettin

“…The performance of a model in machine learning problems highly depends on the dataset and training algorithms. Choosing the right training algorithm can change…”
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BERT-Promoter: An improved sequence-based predictor of DNA promoter using BERT pre-trained model and SHAP feature selection by Le, Nguyen Quoc Khanh, Ho, Quang-Thai, Nguyen, Van-Nui, Chang, Jung-Su

“…A promoter is a sequence of DNA that initializes the process of transcription and regulates whenever and wherever genes are expressed in the organism. Because…”
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Docking techniques in pharmacology: How much promising? by Gupta, Meenakshi, Sharma, Ruchika, Kumar, Anoop

“…[Display omitted] •Docking studies could play an important role in the field of pharmacology.•It predicts the energetically favourable binding conformations of…”
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Design, synthesis, antimicrobial activity and computational studies of novel azo linked substituted benzimidazole, benzoxazole and benzothiazole derivatives by Mishra, Virendra R., Ghanavatkar, Chaitannya W., Mali, Suraj N., Qureshi, Shahnawaz I., Chaudhari, Hemchandra K., Sekar, Nagaiyan

“…[Display omitted] Novel azo linked substituted benzimidazole, benzoxazole, and benzothiazole were synthesized by diazo coupling and characterized by 1H NMR,…”
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Virtual screening of approved drugs as potential SARS-CoV-2 main protease inhibitors by Jiménez-Alberto, Alicia, Ribas-Aparicio, Rosa María, Aparicio-Ozores, Gerardo, Castelán-Vega, Juan A.

“…[Display omitted] •The main protease of SARS-CoV-2 has a highly flexible active site.•Drug repurposing is a treatment opportunity in the current COVID-19…”
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Hardware acceleration of BWA-MEM genomic short read mapping for longer read lengths by Houtgast, Ernst Joachim, Sima, Vlad-Mihai, Bertels, Koen, Al-Ars, Zaid

“…We present our work on hardware accelerated genomics pipelines, using either FPGAs or GPUs to accelerate execution of BWA-MEM, a widely-used algorithm for…”
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Molecular docking studies, structural and spectroscopic properties of monomeric and dimeric species of benzofuran-carboxylic acids derivatives: DFT calculations and biological activities by Sagaama, Abir, Noureddine, Olfa, Brandán, Silvia Antonia, Jędryka, Anna Jarczyk, Flakus, Henryk T., Ghalla, Houcine, Issaoui, Noureddine

“…[Display omitted] •DFT calculation of 2BF and 3BF acids were carried out using B3LYP/6-311++G(d,p) method.•The non-covalent interactions were investigated by…”
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Designing, characterization, biological, DFT, and molecular docking analysis for new FeAZD, NiAZD, and CuAZD complexes incorporating 1-(2-hydroxyphenylazo)− 2-naphthol (H2AZD) by Abd El-Lateef, Hany M., Khalaf, Mai M., Kandeel, Mahmoud, Amer, Amer A., Abdelhamid, Antar A., Abdou, Aly

“…Herien, three new Fe(III) (FeAZD), Ni(II) (NiAZD), and Cu(II) (CuAZD) complexes were synthesized and characterized using various physicochemical and…”
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Network-based approach to identify molecular signatures and therapeutic agents in Alzheimer’s disease by Rahman, Md. Rezanur, Islam, Tania, Turanli, Beste, Zaman, Toyfiquz, Faruquee, Hossain Md, Rahman, Md. Mafizur, Mollah, Md. Nurul Haque, Nanda, Ranjan Kumar, Arga, Kazim Yalcin, Gov, Esra, Moni, Mohammad Ali

“…Alzheimer’s disease (AD) is a dynamic degeneration of the brain with progressive dementia. Considering the uncertainties in its molecular mechanism, in the…”
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Genetic Bee Colony (GBC) algorithm: A new gene selection method for microarray cancer classification by Alshamlan, Hala M., Badr, Ghada H., Alohali, Yousef A.

“…[Display omitted] •We improved the ABC algorithm by adding a uniform crossover operation in the onlooker phase.•We increased the number of scout bees to…”
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Predicting potential miRNA-disease associations by combining gradient boosting decision tree with logistic regression by Zhou, Su, Wang, Shulin, Wu, Qi, Azim, Riasat, Li, Wen

“…[Display omitted] •A combinatorial model that combines gradient boosting decision tree with logistic regression (GBDT-LR) was proposed.•Gradient boosting…”
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Repurposing approved drugs as potential inhibitors of 3CL-protease of SARS-CoV-2: Virtual screening and structure based drug design by Meyer-Almes, Franz-Josef

“…[Display omitted] •Virtual screening of FDA drugs yields potential therapeutics against COVID19.•Hit compounds are supposed to inhibit SARS-CoV-2 main protease…”
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Designing an efficient multi-epitope peptide vaccine against Vibrio cholerae via combined immunoinformatics and protein interaction based approaches by Nezafat, Navid, Karimi, Zeinab, Eslami, Mahboobeh, Mohkam, Milad, Zandian, Sanam, Ghasemi, Younes

“…[Display omitted] •Designing epitope peptide vaccines is a novel strategy for protection against Vibrio cholerae.•The designed cholera vaccine consists of two…”
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Predicting drug-target interaction network using deep learning model by You, Jiaying, McLeod, Robert D., Hu, Pingzhao

“…[Display omitted] •Computational approaches can predict drug-target interactions using features from biological and chemical properties of drugs and…”
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