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Network Pharmacology Integrated With Quantum‐Polarized Ligand Docking and Molecular Simulation Revealed the Anti‐Diabetic Potential of Curcumin.
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- ChemistrySelect, 2024, v. 9, n. 37, p. 1, doi. 10.1002/slct.202402379
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- Article
Unveiling the Therapeutic Potential of Paclitaxel Combinations Against Breast Carcinoma and Identification of In Vivo Biomarkers.
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- Chemical Biology & Drug Design, 2024, v. 104, n. 3, p. 1, doi. 10.1111/cbdd.14627
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- Article
Circulating miR-1246 Targeting UBE2C, TNNI3, TRAIP, UCHL1 Genes and Key Pathways as a Potential Biomarker for Lung Adenocarcinoma: Integrated Biological Network Analysis.
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- Journal of Personalized Medicine, 2020, v. 10, n. 4, p. 162, doi. 10.3390/jpm10040162
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- Article
BioNetSim: a Petri net-based modeling tool for simulations of biochemical processes.
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- Protein & Cell, 2012, v. 3, n. 3, p. 225, doi. 10.1007/s13238-012-2019-4
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- Article
Mutation probability of cytochrome P450 based on a genetic algorithm and support vector machine.
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- Biotechnology Journal, 2011, v. 6, n. 11, p. 1367, doi. 10.1002/biot.201000450
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- Article
Applications of rare event dynamics on the free energy calculations for membrane protein systems.
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- Canadian Journal of Chemistry, 2013, v. 91, n. 9, p. 769, doi. 10.1139/cjc-2012-0391
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- Article
Investigating the stabilisation of IFN-α2a by replica exchange molecular dynamics simulation.
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- Journal of Molecular Modeling, 2022, v. 28, n. 8, p. 1, doi. 10.1007/s00894-022-05212-w
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- Article
Identification of novel acetylcholinesterase inhibitors through 3D-QSAR, molecular docking, and molecular dynamics simulation targeting Alzheimer's disease.
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- Journal of Molecular Modeling, 2021, v. 27, n. 10, p. 1, doi. 10.1007/s00894-021-04928-5
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- Article
TEPCAM: Prediction of T‐cell receptor–epitope binding specificity via interpretable deep learning.
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- Protein Science: A Publication of the Protein Society, 2024, v. 33, n. 1, p. 1, doi. 10.1002/pro.4841
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- Article
Marine Natural Products and Drug Resistance in Latent Tuberculosis.
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- Marine Drugs, 2019, v. 17, n. 10, p. 549, doi. 10.3390/md17100549
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- Article
Pharmacotherapeutic Potential of Natural Products to Target the SARS-CoV-2 PLpro Using Molecular Screening and Simulation Approaches.
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- Applied Biochemistry & Biotechnology, 2023, v. 195, n. 11, p. 6959, doi. 10.1007/s12010-023-04466-1
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- Article
Pyrazinamide resistance and mutations L19R, R140H, and E144K in Pyrazinamidase of Mycobacterium tuberculosis.
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- Journal of Cellular Biochemistry, 2019, v. 120, n. 5, p. 7154, doi. 10.1002/jcb.27989
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- Article
In silico and in vitro evaluation of kaempferol as a potential inhibitor of the SARS‐CoV‐2 main protease (3CLpro).
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- Phytotherapy Research, 2021, v. 35, n. 6, p. 2841, doi. 10.1002/ptr.6998
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- Article
Enhancer-LSTMAtt: A Bi-LSTM and Attention-Based Deep Learning Method for Enhancer Recognition.
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- Biomolecules (2218-273X), 2022, v. 12, n. 7, p. N.PAG, doi. 10.3390/biom12070995
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- Article
Remdesivir MD Simulations Suggest a More Favourable Binding to SARS-CoV-2 RNA Dependent RNA Polymerase Mutant P323L Than Wild-Type.
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- Biomolecules (2218-273X), 2021, v. 11, n. 7, p. 919, doi. 10.3390/biom11070919
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- Article
novoPathFinder: a webserver of designing novel-pathway with integrating GEM-model.
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- Nucleic Acids Research, 2020, v. 48, n. W1, p. W477, doi. 10.1093/nar/gkaa230
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- Article
An end-to-end method for predicting compound-protein interactions based on simplified homogeneous graph convolutional network and pre-trained language model.
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- Journal of Cheminformatics, 2024, v. 16, n. 1, p. 1, doi. 10.1186/s13321-024-00862-9
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- Article
Exploring the Binding Mechanism of NRG1–ERBB3 Complex and Discovery of Potent Natural Products to Reduce Diabetes-Assisted Breast Cancer Progression.
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- Interdisciplinary Sciences: Computational Life Sciences, 2023, v. 15, n. 3, p. 452, doi. 10.1007/s12539-023-00566-y
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- Article
Utilization of Deep Convolutional Neural Networks for Accurate Chest X-Ray Diagnosis and Disease Detection.
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- Interdisciplinary Sciences: Computational Life Sciences, 2023, v. 15, n. 3, p. 374, doi. 10.1007/s12539-023-00562-2
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- Article
In Silico Mutagenesis-Based Remodelling of SARS-CoV-1 Peptide (ATLQAIAS) to Inhibit SARS-CoV-2: Structural-Dynamics and Free Energy Calculations.
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- Interdisciplinary Sciences: Computational Life Sciences, 2021, v. 13, n. 3, p. 521, doi. 10.1007/s12539-021-00447-2
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- Article
Are the Allergic Reactions of COVID-19 Vaccines Caused by mRNA Constructs or Nanocarriers? Immunological Insights.
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- Interdisciplinary Sciences: Computational Life Sciences, 2021, v. 13, n. 2, p. 344, doi. 10.1007/s12539-021-00438-3
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- Article
Hantavirus: The Next Pandemic We Are Waiting For?
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- Interdisciplinary Sciences: Computational Life Sciences, 2021, v. 13, n. 1, p. 147, doi. 10.1007/s12539-020-00413-4
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- Article
Phylogenetic Analysis and Structural Perspectives of RNA-Dependent RNA-Polymerase Inhibition from SARs-CoV-2 with Natural Products.
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- Interdisciplinary Sciences: Computational Life Sciences, 2020, v. 12, n. 3, p. 335, doi. 10.1007/s12539-020-00381-9
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- Article
An Integrated Systems Biology and Network-Based Approaches to Identify Novel Biomarkers in Breast Cancer Cell Lines Using Gene Expression Data.
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- Interdisciplinary Sciences: Computational Life Sciences, 2020, v. 12, n. 2, p. 155, doi. 10.1007/s12539-020-00360-0
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- Article
CytoMegaloVirus Infection Database: A Public Omics Database for Systematic and Comparable Information of CMV.
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- Interdisciplinary Sciences: Computational Life Sciences, 2020, v. 12, n. 2, p. 169, doi. 10.1007/s12539-019-00350-x
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- Article
Estimation of Probability Distribution and Its Application in Bayesian Classification and Maximum Likelihood Regression.
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- Interdisciplinary Sciences: Computational Life Sciences, 2019, v. 11, n. 3, p. 559, doi. 10.1007/s12539-019-00343-w
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- Article
Protection of Primary Dopaminergic Midbrain Neurons Through Impact of Small Molecules Using Virtual Screening of GPR139 Supported by Molecular Dynamic Simulation and Systems Biology.
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- Interdisciplinary Sciences: Computational Life Sciences, 2019, v. 11, n. 2, p. 247, doi. 10.1007/s12539-019-00334-x
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- Article
Detoxification of aflatoxins on prospective approach: effect on structural, mechanical, and optical properties under pressures.
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- Interdisciplinary Sciences: Computational Life Sciences, 2018, v. 10, n. 2, p. 311, doi. 10.1007/s12539-017-0278-8
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- Article
Rare Diseases: Drug Discovery and Informatics Resource.
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- Interdisciplinary Sciences: Computational Life Sciences, 2018, v. 10, n. 1, p. 195, doi. 10.1007/s12539-017-0270-3
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- Article
Prediction of Type II Toxin-Antitoxin Loci in Klebsiella pneumoniae Genome Sequences.
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- Interdisciplinary Sciences: Computational Life Sciences, 2016, v. 8, n. 2, p. 143, doi. 10.1007/s12539-015-0135-6
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- Article
Improved feature-based prediction of SNPs in human cytochrome P450 enzymes.
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- Interdisciplinary Sciences: Computational Life Sciences, 2015, v. 7, n. 1, p. 65, doi. 10.1007/s12539-014-0257-2
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- Article
Identification of novel drug targets for diamond-blackfan anemia based on <italic>RPS19</italic> gene mutation using protein-protein interaction network.
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- BMC Systems Biology, 2018, v. 12, p. N.PAG
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- Article
Comprehensive epigenetic analyses reveal master regulators driving lung metastasis of breast cancer.
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- Journal of Cellular & Molecular Medicine, 2019, v. 23, n. 8, p. 5415, doi. 10.1111/jcmm.14424
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Catalytic mechanism and origin of high activity of cellulase TmCel12A at high temperature: a quantum mechanical/molecular mechanical study.
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- Cellulose, 2014, v. 21, n. 2, p. 937, doi. 10.1007/s10570-013-0011-7
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- Article
Cycloaddition reaction of phosphonyl nitrile oxides to phosphaacetylene and alkene.
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- Heteroatom Chemistry, 2009, v. 20, n. 2, p. 95, doi. 10.1002/hc.20518
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- Article
Potential Immunogenic Activity of Computationally Designed mRNA- and Peptide-Based Prophylactic Vaccines against MERS, SARS-CoV, and SARS-CoV-2: A Reverse Vaccinology Approach.
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- Molecules, 2022, v. 27, n. 7, p. 2375, doi. 10.3390/molecules27072375
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- Article
Intermolecular Vibration Energy Transfer Process in Two CL-20-Based Cocrystals Theoretically Revealed by Two-Dimensional Infrared Spectra.
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- Molecules, 2022, v. 27, n. 7, p. 2153, doi. 10.3390/molecules27072153
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- Article
Computational Evaluation of Abrogation of HBx-Bcl-xL Complex with High-Affinity Carbon Nanotubes (Fullerene) to Halt the Hepatitis B Virus Replication.
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- Molecules, 2021, v. 26, n. 21, p. 6433, doi. 10.3390/molecules26216433
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- Article
Controlling the Substrate Specificity of an Enzyme through Structural Flexibility by Varying the Salt-Bridge Density.
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- Molecules, 2021, v. 26, n. 18, p. 5693, doi. 10.3390/molecules26185693
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- Article
Computational Screening and Analysis of Lung Cancer Related Non-Synonymous Single Nucleotide Polymorphisms on the Human Kirsten Rat Sarcoma Gene.
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- Molecules, 2019, v. 24, n. 10, p. 1951, doi. 10.3390/molecules24101951
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- Article
Emerging Mutations in Nsp1 of SARS-CoV-2 and Their Effect on the Structural Stability.
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- Pathogens, 2021, v. 10, n. 10, p. 1285, doi. 10.3390/pathogens10101285
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Structural-Dynamics and Binding Analysis of RBD from SARS-CoV-2 Variants of Concern (VOCs) and GRP78 Receptor Revealed Basis for Higher Infectivity.
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- Microorganisms, 2021, v. 9, n. 11, p. 2331, doi. 10.3390/microorganisms9112331
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- Article
The Reaction and Microscopic Electron Properties from Dynamic Evolutions of Condensed-Phase RDX Under Shock Loading.
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- Zeitschrift für Naturforschung Section A: A Journal of Physical Sciences, 2020, v. 75, n. 4, p. 285, doi. 10.1515/zna-2019-0379
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- Article
T4SE-XGB: Interpretable Sequence-Based Prediction of Type IV Secreted Effectors Using eXtreme Gradient Boosting Algorithm.
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- Frontiers in Microbiology, 2020, v. 11, p. N.PAG, doi. 10.3389/fmicb.2020.580382
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- Article
Targeting SARS-CoV-2 Macrodomain-1 to Restore the Innate Immune Response Using In Silico Screening of Medicinal Compounds and Free Energy Calculation Approaches.
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- Viruses (1999-4915), 2023, v. 15, n. 9, p. 1907, doi. 10.3390/v15091907
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- Article
Exploring the Papillomaviral Proteome to Identify Potential Candidates for a Chimeric Vaccine against Cervix Papilloma Using Immunomics and Computational Structural Vaccinology.
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- Viruses (1999-4915), 2019, v. 11, n. 1, p. 63, doi. 10.3390/v11010063
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- Article
Zinc Ortho Methyl Carbonodithioate Improved Pre and Post-Synapse Memory Impairment via SIRT1/p-JNK Pathway against Scopolamine in Adult Mice.
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- Journal of NeuroImmune Pharmacology, 2023, v. 18, n. 1/2, p. 183, doi. 10.1007/s11481-023-10067-w
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- Article
DeepProSite: structure-aware protein binding site prediction using ESMFold and pretrained language model.
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- Bioinformatics, 2023, v. 39, n. 12, p. 1, doi. 10.1093/bioinformatics/btad718
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- Article
Abrogation of ORF8–IRF3 binding interface with Carbon nanotube derivatives to rescue the host immune system against SARS-CoV-2 by using molecular screening and simulation approaches.
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- BMC Chemistry, 2024, v. 18, n. 1, p. 1, doi. 10.1186/s13065-024-01185-4
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Immunoinformatics approaches to explore Helicobacter Pylori proteome (Virulence Factors) to design B and T cell multi-epitope subunit vaccine.
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- Scientific Reports, 2019, v. 9, n. 1, p. N.PAG, doi. 10.1038/s41598-019-49354-z
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- Article