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Quantum biochemical analysis of the TtgR regulator and effectors
- E. G. de Carvalho Matias
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Molecular guidelines for promising antimicrobial agents
- Mateusz Rzycki
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Novel antimicrobial peptides against Cutibacterium acnes designed by deep learning
- Qichang Dong
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Escherichia coli resistance mechanism AcrAB-TolC efflux pump interactions with commonly used antibiotics: a molecular dynamics study
- Brooke L. Smith
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Identification of shared pathogenetic mechanisms between COVID-19 and IC through bioinformatics and system biology
- Zhenpeng Sun
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Effect of knowledgebase transition of a clinical decision support system on medication order and alert patterns in an emergency department
- Weon Jung
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Streamlining pipeline efficiency: a novel model-agnostic technique for accelerating conditional generative and virtual screening pipelines
- Karthik Viswanathan
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A novel in silico scaffold-hopping method for drug repositioning in rare and intractable diseases
- Mao Tanabe
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Probing the effects of streptomycin on Brassica napus germination and assessing its molecular interactions using extensive molecular dynamics (MD) simulations
- Rohit Patel
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In vitro and in silico prediction of antibacterial interaction between essential oils via graph embedding approach
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Anoikis-related genes signature development for clear cell renal cell carcinoma prognosis and tumor microenvironment
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Multi-structural molecular docking (MOD) combined with molecular dynamics reveal the structural requirements of designing broad-spectrum inhibitors of SARS-CoV-2 entry to host cells
- Anqi Da
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Novel quinazoline-1,2,3-triazole hybrids with anticancer and MET kinase targeting properties
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A multi-targeted computational drug discovery approach for repurposing tetracyclines against monkeypox virus
- Thamir A. Alandijany
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A molecular analysis of substituted phenylethylamines as potential microtubule targeting agents through in silico methods and in vitro microtubule-polymerization activity
- Isadora Rocha De Abreu
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A separable temporal convolutional networks based deep learning technique for discovering antiviral medicines
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Systems biology approaches to identify potential targets and inhibitors of the intestinal microbiota to treat depression
- Fei Teng
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Repurposing and computational design of PARP inhibitors as SARS-CoV-2 inhibitors
- Shailima Rampogu
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AiKPro: deep learning model for kinome-wide bioactivity profiling using structure-based sequence alignments and molecular 3D conformer ensemble descriptors
- Hyejin Park
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An interaction-based drug discovery screen explains known SARS-CoV-2 inhibitors and predicts new compound scaffolds
- Philipp Schake
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Discovery of andrographolide hit analog as a potent cyclooxygenase-2 inhibitor through consensus MD-simulation, electrostatic potential energy simulation and ligand efficiency metrics
- Priyanka Jain
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Repurposing of drugs against methyltransferase as potential Zika virus therapies
- Rohit Shukla
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Evaluating the ability of some natural phenolic acids to target the main protease and AAK1 in SARS COV-2
- Heba I. Ghamry
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An integrated computational approach towards novel drugs discovery against polyketide synthase 13 thioesterase domain of Mycobacterium tuberculosis
- Ali Altharawi
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In silico study of HASDI (high-affinity selective DNA intercalator) as a new agent capable of highly selective recognition of the DNA sequence
- Andrii A. Zaremba
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Bioinformatics and computational chemistry approaches to explore the mechanism of the anti-depressive effect of ligustilide
- Kun Zhang
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Elucidating the molecular mechanisms of essential oils' insecticidal action using a novel cheminformatics protocol
- Eduardo José Azevedo Corrêa
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Interaction of hemorphins with ACE homologs
- Amie Jobe
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In silico assessment on TdP risks of drug combinations under CiPA paradigm
- Ali Ikhsanul Qauli
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Hyperbolic matrix factorization improves prediction of drug-target associations
- Aleksandar Poleksic
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Optimizing variant-specific therapeutic SARS-CoV-2 decoys using deep-learning-guided molecular dynamics simulations
- Katharina Köchl
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Brazilin from Caesalpinia sappan inhibits viral infection against PRRSV via CD163ΔSRCR5 MARC-145 cells: an in silico and in vitro studies
- Chaiwat Arjin
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Application of multi-objective optimization in the study of anti-breast cancer candidate drugs
- Yuan Mei
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Exploring the mechanism of andrographolide in the treatment of gastric cancer through network pharmacology and molecular docking
- Ravi Prakash Yadav
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Theaflavin 3-gallate inhibits the main protease (Mpro) of SARS-CoV-2 and reduces its count in vitro
- Mahima Chauhan
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A two-layer mono-objective algorithm based on guided optimization to reduce the computational cost in virtual screening
- Miriam R. Ferrández
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Inhibitor induced conformational changes in SARS-COV-2 papain-like protease
- Glaucio Monteiro Ferreira
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An interpretable machine learning approach to identify mechanism of action of antibiotics
- Mihir Mongia
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Assessing sequence-based protein–protein interaction predictors for use in therapeutic peptide engineering
- François Charih
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Predicting target–ligand interactions with graph convolutional networks for interpretable pharmaceutical discovery
- Paola Ruiz Puentes
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Immunoprognostic model of lung adenocarcinoma and screening of sensitive drugs
- Pengchen Liang
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In silico analysis of SARS-CoV-2 proteins as targets for clinically available drugs
- Wallace K. B. Chan
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Interactions of Co, Cu, and non-metal phthalocyanines with external structures of SARS-CoV-2 using docking and molecular dynamics
- Wilson Luna Machado Alencar
- , Tiago da Silva Arouche
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Identification of potential edible mushroom as SARS-CoV-2 main protease inhibitor using rational drug designing approach
- Debanjan Sen
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Article
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Bioinformatics approaches identified dasatinib and bortezomib inhibit the activity of MCM7 protein as a potential treatment against human cancer
- Abdus Samad
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Article
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Ensemble learning from ensemble docking: revisiting the optimum ensemble size problem
- Sara Mohammadi
- , Zahra Narimani
- & Mohammad Hossein Karimi‐Jafari
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Article
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Revealing the efficacy-toxicity relationship of Fuzi in treating rheumatoid arthritis by systems pharmacology
- Wuwen Feng
- , Juan Liu
- & Cheng Peng
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Exploring the mechanism of Yixinyin for myocardial infarction by weighted co-expression network and molecular docking
- Mengqi Huo
- , Lina Ma
- & Guoguo Liu
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Potential efficacy of existing drug molecules against severe fever with thrombocytopenia syndrome virus: an in silico study
- Shilpa Chatterjee
- , Choon-Mee Kim
- & Dong-Min Kim
New treatment alternatives for primary and metastatic colorectal cancer by an integrated transcriptome and network analyses