Repurposing drugs for treatment of SARS-CoV-2 infection: computational design insights into mechanisms of actionSARS-COV-2 감염의 치료를위한 약물 용도 : 작용 메커니즘에 대한 전산 설계 통찰력Article Published on 2022-02-012022-08-31 Journal: Journal of biomolecular structure & dynamics [Category] COVID19(2023년), MERS, SARS, 신약개발, 치료법, 치료제, [키워드] accelerate binding site Broad Institute caused ChEMBL Compound Computational drug Coronavirus infection COVID-19 COVID-19 pandemic database deaths determine develop drug Drug development Drug repurposing feature Features health emergency help human population identify in vitro in vitro data in vivo inhibit inhibitors inhibitors of SARS-CoV-2 Interaction life Ligand mechanism molecules negatively affected non-structural proteins Novel coronavirus Novel coronavirus infection nucleocapsid nucleocapsid protein pharmacophore predicted progressed Protein Protein binding Protein target protein targets repurposing Research SARS-CoV-2 SARS-CoV-2 genome screened the SARS-CoV-2 genome therapeutic intervention therapeutic interventions Treatment Viral Viral protein Viral proteins Virtual screening virus Visualisation was used [DOI] 10.1080/07391102.2020.1825232 PMC 바로가기 [Article Type] Article
Network controllability solutions for computational drug repurposing using genetic algorithmsArticle Published on 2022-01-262022-10-04 Journal: Scientific Reports [Category] 신약개발, [키워드] Algorithm Algorithms approaches Cancer Combination drug therapy Computational drug connection Control theory disease drug target FDA-approved drug Genetic Intervention network Network topology offer oncology protein-protein interaction random Research seeking target therapeutic Topic [DOI] 10.1038/s41598-022-05335-3 PMC 바로가기 [Article Type] Article
Machine learning prediction of antiviral-HPV protein interactions for anti-HPV pharmacotherapyArticle Published on 2021-12-212022-10-04 Journal: Scientific Reports [Category] 치료제, [키워드] antiviral drug applied approved associations Cancer cancers Classifier Computational biology and bioinformatics Computational drug dataset disease drug drug candidate Drug discovery effective female food Health HPV Human Infection Interaction machine machine learning machine learning model Oropharyngeal papillomavirus persistent infection Precision predict predicted Predictive Predictive medicine predictor Protein protein interaction provided Random forest support vector machine the United State [DOI] 10.1038/s41598-021-03000-9 PMC 바로가기 [Article Type] Article
Advances in the computational landscape for repurposed drugs against COVID-19COVID-19에 대한 용도가있는 약물에 대한 계산 환경의 발전Review Published on 2021-12-012022-08-31 Journal: Drug discovery today [Category] 신약개발, 치료제, [키워드] accelerate advance analyses caused clinical trials Compound Computational drug Computational drug repurposing COVID-19 COVID-19 pandemic de novo death distress docking Docking and molecular dynamics drug drugs Efficacy effort highlight Host in silico Interaction limitation list machine learning mechanism methodology molecular molecular docking molecular dynamics network analysis pathway predicted produced recent Repository Repurposed drug Research SARS-CoV-2 Structure-guided machine learning Viral protein Viral proteins Virus–host interaction network analysis. [DOI] 10.1016/j.drudis.2021.07.026 PMC 바로가기 [Article Type] Review
Drug repositioning by merging active subnetworks validated in cancer and COVID-19암 및 Covid-19에서 검증 된 활성 서브 네트워크를 병합하여 약물 재배치Article Published on 2021-10-062022-08-31 Journal: Scientific Reports [Category] MERS, SARS, 신약개발, 임상, 치료기술, 치료법, 치료제, [키워드] application Cancer candidate clinical trial clinical trials Clinical use Computational drug COVID-19 detect disease Diseases drug Drug screening first position gene co-expression network methodology outbreak Predictive medicine specified disease transcriptomic data Virtual drug screening [DOI] 10.1038/s41598-021-99399-2 PMC 바로가기 [Article Type] Article
Accelerating antibiotic discovery through artificial intelligenceReview Article Published on 2021-09-092022-10-04 Journal: Communications Biology [Category] 신약개발, [키워드] antibiotic Antibiotics Antimicrobials Computational drug computational method computer-aided drug design de novo dimension Drug discovery drug-likeness drug-resistant Efficacy evolutionary arms race form inquiry invasive machine learning molecular offer Organisms pathogen peptides proliferation replaced reproducibility Research Stride therapy traits urgency [DOI] 10.1038/s42003-021-02586-0 PMC 바로가기 [Article Type] Review Article
An Ensemble Matrix Completion Model for Predicting Potential Drugs Against SARS-CoV-2Microbiology Published on 2021-07-212022-10-31 Journal: Frontiers in Microbiology [Category] COVID-19, [키워드] Against approved drug association associations baseline catastrophic Classifier Clinical treatment clinical trial collected completion Computational drug Computational drug repurposing coronavirus disease COVID-19 database dataset disease drug Effect evaluated facilitate matrix matrix completion Model negative sample observation outbreak persistence Potential provide Regulatory SARS-CoV-2 subsequent Vaccine virus virus-drug association prediction viruses weighted voting ensemble model [DOI] 10.3389/fmicb.2021.694534 PMC 바로가기 [Article Type] Microbiology
Transcriptomics-based drug repositioning pipeline identifies therapeutic candidates for COVID-19Transcriptomics 기반 약물 재배치 파이프 라인은 COVID-19에 대한 치료 후보를 식별합니다Article Published on 2021-06-102022-08-31 Journal: Scientific Reports [Category] MERS, SARS, 신약개발, 유전자 메커니즘, 치료제, [키워드] 293T 293T-ACE2 cells Analysis antiviral activity antiviral assay Antiviral assays applied available data Calu Calu-3 candidate Clofazimine Compound Computational biology and bioinformatics Computational drug connectivity COVID-19 Differential gene expression differentially expressed gene Differentially expressed genes drug Drug discovery effective experiment generate haloperidol human cell line human cell lines identify independent initial live SARS-CoV-2 Map novel SARS-CoV-2 virus predicted profile SARS-CoV-2 SARS-CoV-2 virus statistic tested therapeutic Treatment treatment of COVID-19 validation [DOI] 10.1038/s41598-021-91625-1 PMC 바로가기 [Article Type] Article
Computational Approaches to Discover Novel Natural Compounds for SARS‐CoV‐2 TherapeuticsFull Paper Published on 2021-05-192022-10-31 Journal: ChemistryOpen [Category] COVID-19, SARS, [키워드] applied approaches binding affinity Compound compounds Computational drug computational studies coronavirus disease COVID-19 COVID‐19 database demonstrated distribution docking drug candidate effective evaluate IBS inhibitors Interaction metabolism molecular molecular docking Molecular dynamics simulation natural natural compounds novel pharmacokinetic rule SARS-CoV-2 SARS‐CoV‐2 scientist Therapeutics Toxicity Treatment Virtual screening was obtained yielding [DOI] 10.1002/open.202000332 PMC 바로가기 [Article Type] Full Paper
GPCR_LigandClassify.py; a rigorous machine learning classifier for GPCR targeting compoundsArticle Published on 2021-05-042022-10-04 Journal: Scientific Reports [Category] 신약개발, 치료제, [키워드] Accuracy Algorithm Algorithms association Chemistry Classifier Compound Computational biology and bioinformatics Computational drug connection correlation coefficient database drug Drug discovery example identify Ligand machine learning model MCC molecular Multiple neural net observation receptors reported retrieved test dataset tested unique [DOI] 10.1038/s41598-021-88939-5 PMC 바로가기 [Article Type] Article