Ligand-based discovery of coronavirus main protease inhibitors using MACAW molecular embeddingsArticle Published on 2023-12-012022-11-15 Journal: Journal of Enzyme Inhibition and Medicinal Chemist [Category] 치료제, [키워드] antiviral properties binding affinity cells Cheminformatics Compound compounds conducted coronavirus dataset dose-dependent inhibition drug design Drug discovery evaluate half-maximal inhibitory concentration in silico inhibitor inhibitory effect ligand-based drug design M pro Machine learning. machine-learning molecular protease Protease inhibitor screened selected thought Toxicity Virtual screening virus infectivity [DOI] 10.1080/14756366.2022.2132486 PMC 바로가기
Computational pharmacology: New avenues for COVID-19 therapeutics search and better preparedness for future pandemic crisesArticle Published on 2022-11-012022-11-16 Journal: Biophysical chemistry [Category] 신약개발, [키워드] affected analysis approach Cheminformatics clinical clinical study clinical trials complex compounds COVID-19 COVID-19 pandemic COVID-19 therapeutics deep learning develop Disease progression drug Drug repurposing drugs effort global healthcare Health help identify in silico Infectious disease information Intervention lack limitation machine machine learning miRNA MONITOR New pandemic pharmacological strategy Regulatory Research robust Side-effects System Systems biology systems biology. targets therapeutic therapeutic target Treatment strategies [DOI] 10.1016/j.bpc.2022.106891 PMC 바로가기
Transcriptomics, Cheminformatics, and Systems Pharmacology Strategies Unveil the Potential Bioactives to Combat COVID-19Article Published on 2022-09-132022-11-16 Journal: Molecules [Category] SARS, 유전자 메커니즘, [키워드] addition analysis analyzed approach caused Cheminformatics co-expression combat Complete COVID-19 determine disease drug candidate Efficiency Features functional Genetic higher efficiency identify immune immune gene Infection Laboratory lack mechanism molecular molecular docking molecular docking analysis Mutation pathway enrichment pharmacological Pharmacology Phytocompounds plant plants Potential Prevalence Regulation required SARS-CoV-2 selected Side effects Signaling Strategy System systems pharmacology. the SARS-CoV-2 virus therapeutic these compound transcriptomics transmission rate treat unique unique genes Vaccinations viral disease [DOI] 10.3390/molecules27185955 PMC 바로가기
Reinforcing the supply chain of umifenovir and other antiviral drugs with retrosynthetic software역합성 소프트웨어로 우미페노비르 및 기타 항바이러스제 공급망 강화Article Published on 2021-12-162022-09-10 Journal: Nature Communications [Category] SARS, 신약개발, 치료제, [키워드] Anti-inflammatory drugs Antiviral antiviral drug bromhexine can be used caused Chemical synthesis Cheminformatics conversion coronavirus COVID-19 develop fragility functional functional groups goods groups identify methodology Multiple pandemic pathway raw materials Reinforcing required Stress Supply chain supply chains target therapeutic umifenovir unlikely [DOI] 10.1038/s41467-021-27547-3 PMC 바로가기 [Article Type] Article
ENNAVIA is a novel method which employs neural networks for antiviral and anti-coronavirus activity prediction for therapeutic peptidesEnnavia는 치료 펩티드에 대한 항 바이러스 및 항 코로나 바이러스 활성 예측에 대한 신경망을 사용하는 새로운 방법입니다.Problem Solving Protocol Published on 2021-11-232022-09-10 Journal: Briefings in Bioinformatics [Category] MERS, SARS, 치료제, [키워드] Accuracy activities an area anti-coronavirus activity Antiviral antiviral activities antiviral activity antiviral drug antiviral drugs Area biological activity Candidates Cheminformatics class Classifier Community correlation coefficient Curve dataset deep learning Health in silico in silico screening machine learning Neural network novel antiviral drugs novel sequence outperform peptide peptides quantity Research sequencing data therapeutic threat Toxicity viruses web server [DOI] 10.1093/bib/bbab258 PMC 바로가기 [Article Type] Problem Solving Protocol
Scaffold Hopping of α-Rubromycin Enables Direct Access to FDA-Approved Cromoglicic Acid as a SARS-CoV-2 M Pro InhibitorArticle Published on 2021-06-052022-10-28 Journal: Pharmaceuticals [Category] COVID-19, [키워드] α-rubromycin Streptomyces collinus access acid antibiotic binding free energy catalytic activity Cheminformatics COVID-19 COVID-19 pandemic Critical cromolyn cytotoxicity Direct docking Drug discovery effective enzyme feature fibroblast globe help highlight Hopping in silico in vitro inhibit introduced MPro medication metabolite microbial MNP Molecular dynamics simulation offer Pro reduce SARS-CoV-2 Streptomyce suppress therapeutic efficacy time-consuming Toxicity Vaccines Virtual screening was used [DOI] 10.3390/ph14060541 PMC 바로가기 [Article Type] Article
Potential neutralizing antibodies discovered for novel corona virus using machine learningArticle Published on 2021-03-042022-10-04 Journal: Scientific Reports [Category] SARS, 변종, [키워드] antibody antibody sequence bioinformatics Biophysics Cheminformatics collected Computational biophysics Computational models COVID-19 Dynamics epitope forest hypothetical immune system inhibit inhibit SARS-CoV-2 inhibitory machine learning ML model neutralization neutralizing antibody nine novel corona virus outbreak Patient peptide perceptron Potential predict Proteins Rapid Regression SARS-CoV-2 screened sequence stability support vector machine the antibody response variety virus mutation [DOI] 10.1038/s41598-021-84637-4 PMC 바로가기 [Article Type] Article
PROMISCUOUS 2.0: a resource for drug-repositioningPROMISCOUS 2.0: 약물 재배치용 리소스Article Published on 2021-01-082022-09-11 Journal: Nucleic Acids Research [Category] 신약개발, 치료제, [키워드] approaches approved can be used candidate drug candidate drugs Cheminformatics compounds costly COVID-19 COVID-19 pandemic disease drug drug-target interaction Drug-target interactions effort emerging disease expand identify indication indications information open Patient Potential treatment potential treatments reduce researcher resource Section Side-effect Side-effects significantly similarity small molecule Small molecules time-consuming unique user user experience widespread [DOI] 10.1093/nar/gkaa1061 PMC 바로가기 [Article Type] Article
In Search of Herbal Anti-SARS-Cov2 CompoundsPlant Science Published on 2020-11-162022-10-31 Journal: Frontiers in Plant Science [Category] COVID-19, [키워드] Antiviral antiviral activity antiviral drug antiviral drugs approach biochemical biochemical methods bioinformatics Cheminformatics Compound confirmed case coronavirus Coronavirus infection Culture drugs effective experiment Genetic genetic engineering Herbal in silico in vitro in vivo information initial management medicinal plants (herbal drugs) New coronavirus pandemic Pathogens plant plant compound reached secondary metabolites Spread supported targets the disease treat Treatment viral disease viruses WHO World Health Organization [DOI] 10.3389/fpls.2020.589998 PMC 바로가기 [Article Type] Plant Science
Global multi-omics and systems pharmacological strategy unravel the multi-targeted therapeutic potential of natural bioactive molecules against COVID-19: An in silico approachArticle Published on 2020-08-072023-06-16 Journal: Genomics [Category] MERS, [키워드] Cheminformatics COVID-19 immune genes Immuno-transcriptomics interactomics Phytocompounds Systems pharmacology [DOI] 10.1016/j.ygeno.2020.08.003 PMC 바로가기 [Article Type] Article