Efficient machine learning model for predicting drug-target interactions with case study for Covid-19COVID-19에 대한 사례 연구와 약물-표적 상호 작용을 예측하기위한 효율적인 기계 학습 모델Article Published on 2021-08-012022-08-31 Journal: Computational biology and chemistry [Category] MERS, SARS, 신약개발, 치료기술, 치료제, [키워드] Accuracy ACE2 protein affected Algorithm amino-acid amino-acid sequence applied can be used case study chemical properties computational method Corona virus Corona viruses COVID-19 COVID-19 infection cross dataset datasets Deep-learning develop drug drug treatment drug treatments drug-target interaction Drug-target interactions DrugBank drugs Effect effective efficient Ensemble learning experiment Experimental result experimental results f-score feature Infection input Interaction interactions labor labor-intensive Laboratory LINE machine machine learning performed physical physical and chemical properties predict predicted prediction Protein protein sequence protein sequences Proteins Structure structures System target time-consuming viruses [DOI] 10.1016/j.compbiolchem.2021.107536 PMC 바로가기 [Article Type] Article
Combined computational and cellular screening identifies synergistic inhibition of SARS-CoV-2 by lenvatinib and remdesivir결합된 컴퓨터 및 세포 스크리닝은 렌바티닙과 렘데시비르에 의한 SARS-CoV-2의 상승적 억제를 확인합니다Animal Published on 2021-07-282022-09-10 Journal: The Journal of General Virology [Category] SARS, 신약개발, 치료제, [키워드] anti-cancer treatment Antiviral compounds antiviral drug approved cellular Combined Compound COVID-19 diclazuril disease severity docking drug drug synergy DrugBank enzyme exhibited functional Future Host host receptor Human identify in vitro independent independent of inhibit inhibit SARS-CoV-2 inhibited Inhibition assays inhibitor lenvatinib management mechanism nucleoside Pazopanib performed protease Protease inhibitor Rapid Remdesivir Replication SARS-CoV-2 SARS-CoV-2 pandemic SARS-CoV-2 replication subsequent sunitinib synergistic synergistic effect synergy target the SARS-CoV-2 therapeutic option tyrosine Vero-CCL81 Vero-CCL81 cells Viral viral replication [DOI] 10.1099/jgv.0.001625 PMC 바로가기 [Article Type] Animal
NOD: a web server to predict N ew use of O ld D rugs to facilitate drug repurposingArticle Published on 2021-06-292022-10-04 Journal: Scientific Reports [Category] 신약개발, 치료제, [키워드] accelerate approach candidate Characteristics Compound Computational biology and bioinformatics drug Drug discovery DrugBank DrugBank database drugs facilitate homolog identify information investigated predict Protein similarity [DOI] 10.1038/s41598-021-92903-8 PMC 바로가기 [Article Type] Article
Rapid structure-based identification of potential SARS-CoV-2 main protease inhibitorsResearch Article Published on 2021-06-252022-10-31 Journal: Future Medicinal Chemistry [Category] COVID-19, SARS, [키워드] Analysis antiviral drug antiviral drugs carried COVID-19 outbreak Drug discovery DrugBank Enamine globe help identify include inhibitor main protease molecular docking natural pandemic protease Protein Data Bank Rapid SARS-CoV-2 SARS-CoV-2 main protease Structure structure based drug design Virtual screening water thermodynamics were used [DOI] 10.4155/fmc-2020-0264 PMC 바로가기 [Article Type] Research Article
Molecular screening of glycyrrhizin-based inhibitors against ACE2 host receptor of SARS-CoV-2SARS-CoV-2의 ACE2 숙주 수용체에 대한 글리시리진 기반 억제제의 분자 스크리닝Article Published on 2021-06-242022-09-11 Journal: Journal of molecular modeling [Category] SARS, 신약개발, 치료제, [키워드] ACE-2 ACE2 ACE2 receptor analogue angiotensin Angiotensin-converting enzyme angiotensin-converting enzyme 2 Antiviral approach aqueous solution AutoDock average binding binding energy binding free energy binding interactions binding pocket blind blockade complexes Compound compounds conformational change Consistency cut-off demonstrated deslanoside determine digitoxin digoxin docking docking result docking results DrugBank enzyme filtered glycyrrhizin high stability Host host receptor inhibitor Interaction Ligand MMGB/PBSA Molecular simulation molecular simulations performed predicted Protein remained reported RMSD SARS-CoV-2 SARS-CoV-2 spike SARS-CoV-2 spike protein screened similarity Simulation spike Spike protein stability subsequent supported the SARS-CoV-2 Therapeutics these compounds Vaccine development Virtual screening was used [DOI] 10.1007/s00894-021-04816-y PMC 바로가기 [Article Type] Article
Prediction of repurposed drugs for Coronaviruses using artificial intelligence and machine learningResearch Article Published on 2021-05-242022-10-04 Journal: Computational and Structural Biotechnology Journal [Category] 신약개발, [키워드] Abstract ACE AI Alatrofloxacin Algorithm analyses antiviral drug antiviral drugs applicability approved artificial assist binding affinity caused Chemical descriptors complex computational method coronavirus coronavirus 2 Coronaviruses COVID-19 COVID-19 pandemic datasets deep develop domain drug candidate Drug repurposing DrugBank Epidemics feature filtered forest independent lack learning Leuprolide machine learning MERS Metergoline molecular docking network Neural Pearson’s correlation coefficient predict predicted molecule prediction Predictive model receptor Repository Repurposed drug Rescinnamine respiratory responsible robust SARS-CoV-2 selected support vector machine Telotristat ethyl the Coronaviridae the spike protein unique Verteporfin virus viruses were used [DOI] 10.1016/j.csbj.2021.05.037 PMC 바로가기 [Article Type] Research Article
Pharmacophore Modelling-Based Drug Repurposing Approaches for SARS-CoV-2 TherapeuticsChemistry Published on 2021-05-102022-10-31 Journal: Frontiers in Chemistry [Category] COVID-19, [키워드] acute respiratory syndrome approved drugs average backbone binding binding pocket caused CDOCKER co-crystallized complex Compound compounds computational method coronavirus coronavirus disease COVID-19 COVID-19 therapeutics demonstrated deviation Discovery Studio docking drug Drug repurposing DrugBank DrugBank database effective Hydrogen bond inhibitor MDs Molecular docking study Molecular dynamics simulation Novel coronavirus outbreak PDB pharmacophore pharmacophore modelling Protein pursuit Remdesivir repurposing resulting S-adenosyl methionine SAM SARS-CoV-2 shown target the selected model Therapeutics Treatment was used [DOI] 10.3389/fchem.2021.636362 PMC 바로가기 [Article Type] Chemistry
Evaluation of potential anti-RNA-dependent RNA polymerase (RdRP) drugs against the newly emerged model of COVID-19 RdRP using computational methods전산 방법을 사용하여 새롭게 등장한 COVID-19 RdRP 모델에 대한 잠재적인 항RNA 의존성 RNA 중합효소(RdRP) 약물 평가Article Published on 2021-05-012022-09-11 Journal: Biophysical chemistry [Category] SARS, 치료제, [키워드] 7BZF acute respiratory syndrome acute respiratory syndrome coronavirus acute respiratory syndrome coronavirus 2 adrenergic agonist Affect anthracycline antibiotic antiviral drug antiviral drugs approach approaches approved binding affinity catalytic complex compounds computational method coronavirus Coronaviruses COVID-19 Critical database docking drug DrugBank Effect effective effort enzyme evaluate evaluated fenoterol Idarubicin In silico methods indicated inhibitor interactions investigated life cycle member molecular docking outcome PDB PDB ID problem RdRP RNA RNA polymerase RNA-dependent RNA polymerase SARS-CoV-2 severe acute respiratory syndrome Coronavirus target the binding affinity time-consuming treat treatment for COVID-19 variety virus Zinc ZINC database [DOI] 10.1016/j.bpc.2021.106564 PMC 바로가기 [Article Type] Article
In Silico Screening of the DrugBank Database to Search for Possible Drugs against SARS-CoV-2SARS-CoV-2에 대항할 수 있는 약물을 찾기 위한 DrugBank 데이터베이스의 실리코 스크리닝Article Published on 2021-02-192022-09-10 Journal: Molecules [Category] MERS, 신약개발, 치료제, [키워드] Analysis applicability biological activity candidate Compound coronavirus Coverage COVID-19 dataset death docking docking analysis domain drug DrugBank DrugBank database drugs FIVE inhibitors of SARS-CoV-2 molecular molecular dynamics molecular orbitals Papain Papain-like protease parameter performed protease QSAR R 2 relationship reported responsible reveal RNA-dependent RNA polymerase robust SARS-CoV-2 Screening suggested target was related [DOI] 10.3390/molecules26041100 PMC 바로가기 [Article Type] Article
Mechanistic modeling of the SARS-CoV-2 disease mapShort Report Published on 2021-01-212022-10-28 Journal: BioData Mining [Category] COVID-19, [키워드] antigenic antiviral treatments Cell consequence COVID-19 disease downstream Drug discovery DrugBank drugs Effect experiments Gene Expression Inflammation mechanism Mechanistic modeling provide replication mechanism Signaling signaling pathway Systems biology the SARS-CoV-2 viral infection viral invasion [DOI] 10.1186/s13040-021-00234-1 PMC 바로가기 [Article Type] Short Report