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Computational Biology and Chemistry, Volume 83
Volume 83, December 2019
- Roger Sá da Silva, Luis Fernando Marins, Daniela Volcan Almeida, Karina dos Santos Machado, Adriano Velasque Werhli
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A comparison of classifiers for predicting the class color of fluorescent proteins. - Michael Vincent
Disorder Atlas: Web-based software for the proteome-based interpretation of intrinsic disorder predictions. - Phoom Chairatana
Dynamics of human defensin 5 (HD5) self-assembly in solution: Molecular simulations/insights. - Shuping Cheng, Lu Zhang, Jianjun Tan
DM-RPIs: Predicting ncRNA-protein interactions using stacked ensembling strategy. - Priya Kumari, Raju Poddar
A comparative multivariate analysis of nitrilase enzymes: An ensemble based computational approach. - Flávia S. Zandonadi
New SDC function prediction based on protein-protein interaction using bioinformatics tools. - Azminah Azminah
In silico and in vitro identification of candidate SIRT1 activators from Indonesian medicinal plants compounds database. - Ankita Behl, Prakash Chandra Mishra
Structural insights into the binding mechanism of Plasmodium falciparum exported Hsp40-Hsp70 chaperone pair. - Jun Li, Ge'an Wu, Qiang Fu, Heng'an Ge, Shu Liu, Xiaolong Li, Biao Cheng:
Exploring the influence of conserved lysine69 on the catalytic activity of the helicobacter pylori shikimate dehydrogenase: A combined QM/MM and MD simulations. - João Marcos Galúcio
In silico identification of natural products with anticancer activity using a chemo-structural database of Brazilian biodiversity. - Aditi Wagle, Su Hui Seong, María Julia Castro, María Belén Faraoni, Ana Paula Murray
Influence of functional moiety in lupane-type triterpenoids in BACE1 inhibition. - Jorge Félix Beltrán Lissabet, Lisandra Herrera Belén, Jorge G. Farias
TTAgP 1.0: A computational tool for the specific prediction of tumor T cell antigens. - Nouman Rasool
Revelation of enzyme activity of mutant pyrazinamidases from Mycobacterium tuberculosis upon binding with various metals using quantum mechanical approach. - Nikita Soni, Sunil Kumar Swain, Ravi Kant, Aditya Singh, Rahul Ravichandran, Suresh K. Verma
Landscape of ROD9 Island: Functional annotations and biological network of hypothetical proteins in Salmonella enterica. - Chenling Pan, Hao Meng, Shuqun Zhang, Zhili Zuo, Yuehai Shen, Liangliang Wang, Kwen-Jen Chang:
Homology modeling and 3D-QSAR study of benzhydrylpiperazine δ opioid receptor agonists. - Hajar Sirous
An integrated in silico screening strategy for identifying promising disruptors of p53-MDM2 interaction. - Arun K. G., Sharanya C. S., J. Abhithaj
Biochemical and computational insights of adenosine deaminase inhibition by Epigallocatechin gallate. - Xue-Zhen Liang
Systematic evaluation of the mechanisms of zoledronic acid based on network pharmacology. - Mousam Kumar Ram, Koel Mukherjee
Identification of miRNA, their targets and miPEPs in peanut (Arachis hypogaea L.). - Vladimir R. Vukic
In vitro antitumor activity, ADME-Tox and 3D-QSAR of synthesized and selected natural styryl lactones. - Supriyo Chakraborty, Parvin A. Barbhuiya, Gulshana A. Mazumder, Bornali Deb, Arif Uddin
Compositional features and codon usage pattern of TP63 gene. - Shailima Rampogu, Shraddha Parate
Natural compounds as potential Hsp90 inhibitors for breast cancer-Pharmacophore guided molecular modelling studies. - Mohamad Fawzi Mahomoodally, Carene Marie Nancy Picot-Allain, M. Hosenally, Asli Ugurlu
Multi-targeted potential of Pittosporum senacia Putt.: HPLC-ESI-MSn analysis, in silico docking, DNA protection, antimicrobial, enzyme inhibition, anti-cancer and apoptotic activity. - Nisar Wani, Khalid Raza
Integrative approaches to reconstruct regulatory networks from multi-omics data: A review of state-of-the-art methods. - Di Ding, Siyu Han, Hui Zhang, Ye He, Ying Li:
Predictive biomarkers of colorectal cancer. - Basit Jabbar
Target prediction of candidate miRNAs from Oryza sativa for silencing the RYMV genome. - Muhammad Saqib
Kinetic flux vector splitting scheme for solving non-reactive multi-component flows. - Mayank, Ashutosh Singh
Anticancer SAR establishment and novel accruing signal transduction model of drug action using biscoumarin scaffold. - Wenhao Jiang, Zheng Zhang, Yan Sun, Yajuan Zhang, Luyu Zhang, Handeng Liu, Rui Peng:
Construction and analysis of a diabetic nephropathy related protein-protein interaction network reveals nine critical and functionally associated genes. - Nazanin Gholampour-Faroji, Razieh Farazmand, Jafar Hemmat, Aliakbar Haddad-Mashadrizeh
Modeling, stability and the activity assessment of glutathione reductase from Streptococcus Thermophilus; Insights from the in-silico simulation study. - Prakash Bansode, R. Anantacharya, Maruti Dhanavade, Subodh Kamble
Evaluation of drug candidature: In silico ADMET, binding interactions with CDK7 and normal cell line studies of potentially anti-breast cancer enamidines. - Ying-Zhan Sun, Jing-Wei Wu
Exploring the effect of aplidin on low molecular weight protein tyrosine phosphatase by molecular docking and molecular dynamic simulation study. - Jinxia Gu, Hong Zhu, Dayong Zhu, Ming Li, Mochao Xiao, Dongxia Yan, Shaohui Shen:
VWF, CXCL8 and IL6 might be potential druggable genes for acute coronary syndrome (ACS). - Loo Keat Wei
Biomarkers for ischemic stroke subtypes: A protein-protein interaction analysis. - Seira Takitou, Akito Taneda:
Ant colony optimization for predicting RNA folding pathways. - Chiranjeevi Pasala, Sudheer Kumar Katari
Integration of core hopping, quantum-mechanics, molecular mechanics coupled binding-energy estimations and dynamic simulations for fragment-based novel therapeutic scaffolds against Helicobacter pylori strains. - Noam Mamet, Gil Harari, Adva Zamir, Ido Bachelet:
Simulating the Monty Hall problem in a DNA sequencing machine. - Mohammad Vahed
The initial stage of structural transformation of Aβ42 peptides from the human and mole rat in the presence of Fe2+ and Fe3+: Related to Alzheimer's disease. - Dejiang Kong, Ying Wang, Han-xun Wang, Mingxing Wang, Jian Wang, Mao-Sheng Cheng:
Molecular determinants for ligand binding at Nav1.4 and Nav1.7 channels: Experimental affinity results analyzed by molecular modeling. - M. Lucía Vázquez:
Molecular evolution of the internal transcribed spacers in red oaks (Quercus sect. Lobatae). - Dayse Santos Almeida Cassiano, Isabella Mary Alves Reis, Isabela de Oliveira Estrela, Humberto Fonseca de Freitas, Samuel Silva da Rocha Pita
Acetylcholinesterase inhibitory activities and bioguided fractionation of the Ocotea percoriacea extracts: HPLC-DAD-MS/MS characterization and molecular modeling of their alkaloids in the active fraction. - V. N. Sameer Hassan
In silico based screening of WRKY genes for identifying functional genes regulated by WRKY under salt stress. - Reza Hasanzadeh Ghasemi, Masoud Keramati, Mohammad Hashemi Saleh Mojarrad
The effect of structure on improvement of the PNA Young modulus: A study of steered molecular dynamics. - Mirjana M. Maljkovic
DistAA: Database of amino acid distances in proteins and web application for statistical review of distances. - Jang Hoon Kim, Chang Hyun Jin:
Xanthine oxidase inhibitory activity of isoflavonoids from Apios americana. - Chaitanya Sadashiv Jangam, Shovonlal Bhowmick, Rekha Dhondiram Chorge, Lomate Dhanraj Bharatrao, Pritee Chunarkar Patil
Pharmacoinformatics-based identification of anti-bacterial catalase-peroxidase enzyme inhibitors. - Xiangyu Zhang, Jianping Mao, Wei Li
Improved 3D-QSAR prediction by multiple-conformational alignment: A case study on PTP1B inhibitors. - Qudsia Yousafi, Saba Kanwal, Hamid Rashid, Muhammad Saad Khan
In silico structural and functional characterization and phylogenetic study of alkaline phosphatase in bacterium, Rhizobium leguminosarum (Frank 1879). - Emine Topcu
PeSA: A software tool for peptide specificity analysis. - Yadhu Suneja, Anil Kumar Gupta, Parveen Chhuneja
Molecular evolution and structural variations in nuclear encoded chloroplast localized heat shock protein 26 (sHSP26) from genetically diverse wheat species. - Sarthak Mishra
A deep learning ensemble for function prediction of hypothetical proteins from pathogenic bacterial species. - Juncai Xin, Ting Fan, Pan Guo, Ju Wang:
Identification of functional divergence sites in dopamine receptors of vertebrates. - Huiwei Zhou, Xuefei Li, Weihong Yao, Zhuang Liu, Shixian Ning, Chengkun Lang, Lei Du:
Improving neural protein-protein interaction extraction with knowledge selection. - Hossein Fallahi, Rasoul Godini
System-level responses to cisplatin in pro-apoptotic stages of breast cancer MCF-7 cell line. - Sudhan Debnath, Manupati Kanakaraju
In silico design, synthesis and activity of potential drug-like chrysin scaffold-derived selective EGFR inhibitors as anticancer agents. - Nutan Chauhan, Raju Poddar
In silico pharmacophore modeling and simulation studies for searching potent antileishmanials targeted against Leishmania donovani nicotinamidase. - Wenbin Liu, Yugai Du, Gang Fang, Zheng Kou
Efficient Gaussian sample specific network marker discovery and drug enrichment analysis validation. - Xiaohui Lin, Chao Li, Weijie Ren, Xiao Luo, Yanpeng Qi:
A new feature selection method based on symmetrical uncertainty and interaction gain. - Sumith Yesudasan
Recent advances in computational modeling of fibrin clot formation: A review. - P. B. Jayaraj, Samyak Jain:
Ligand based virtual screening using SVM on GPU. - Fatemeh Khani-Habibabadi, Shahrzad Askari, Javad Zahiri, Mohammad Reza Javan
Novel BDNF-regulatory microRNAs in neurodegenerative disorders pathogenesis: An in silico study. - Thitiya Boonma, Bodee Nutho
Understanding of the drug resistance mechanism of hepatitis C virus NS3/4A to paritaprevir due to D168N/Y mutations: A molecular dynamics simulation perspective. - Mingfei Ji, Yelei Ding, Xiaolong Li, Ningfang Mao, Jie Chen:
Computational investigation of a ternary model of SnoN-SMAD3-SMAD4 complex. - Benjamin L. Skidmore
RNAdemocracy: an ensemble method for RNA secondary structure prediction using consensus scoring. - Sharath Belenahalli Shekarappa, Shivananda Kandagalla, Vikas H. Malojirao, Pavan Kumar G. S., Prabhakar B. T.
A systems biology approach to identify the key targets of curcumin and capsaicin that downregulate pro-inflammatory pathways in human monocytes. - Jie Kong
Potential protein biomarkers for systemic lupus erythematosus determined by bioinformatics analysis. - Kaiyang Qu, Feng Gao, Fei Guo, Quan Zou:
Taxonomy dimension reduction for colorectal cancer prediction. - Georcki Ropón-Palacios, Manuel E. Chenet-Zuta
Novel multi-epitope protein containing conserved epitopes from different Leishmania species as potential vaccine candidate: Integrated immunoinformatics and molecular dynamics approach.
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