Artificial intelligence and machine learning approaches for drug design: challenges and opportunities for the pharmaceutical industries약물 설계를 위한 인공 지능 및 기계 학습 접근 방식: 제약 산업의 도전과 기회Review Published on 2022-06-012022-09-11 Journal: Molecular diversity [Category] 신약개발, [키워드] addition applied artificial artificial intelligence available data clinical clinical trial clinical trials compounds computer-aided drug design costly Critical critical point decrease deep deep learning Developing disease drug design drug target drugs imaging information intractable machine machine learning machine learning approach momentum overcome pharmaceutical industry Pharmaceutical industry. raised Research resource spread of COVID-19 step Trial Virtual screening [DOI] 10.1007/s11030-021-10326-z PMC 바로가기 [Article Type] Review
Virtual screening, ADMET profiling, PASS prediction, and bioactivity studies of potential inhibitory roles of alkaloids, phytosterols, and flavonoids against COVID-19 main protease (Mpro)Article Published on 2022-06-012023-07-06 Journal: Natural Product Research [Category] COVID19(2023년), [키워드] COVID-19 density functional method molecular docking phytochemicals SARS-CoV-2 Virtual screening [DOI] 10.1080/14786419.2021.1935933 PMC 바로가기
Herbal inhibitors of SARS-CoV-2 M pro effectively ameliorate acute lung injury in miceSARS-CoV-2 M pro의 허브 억제제는 쥐의 급성 폐 손상을 효과적으로 개선합니다Article Published on 2022-06-012022-09-11 Journal: Iubmb Life [Category] COVID19(2023년), SARS, 치료제, [키워드] acute lung injury acute respiratory distress syndrome acute respiratory syndrome acute respiratory syndrome coronavirus acute respiratory syndrome coronavirus 2 ALI/ARDS Anti-inflammatory ARDS bacterial lipopolysaccharide cell death China Chinese Compound coronavirus coronavirus disease Coronavirus disease 2019 COVID-19 patients distress effective effective drug effective drugs enzymatic activity functions Herbal identify in vitro in vivo Infectious disease Inhibition assays inhibitors of SARS-CoV-2 lipopolysaccharides Lung injury M pro mice MPro pan-anti-inflammatory protease respiratory distress Respiratory distress syndrome SARS-CoV-2 severe acute respiratory syndrome Coronavirus Spread surface plasmon surface plasmon resonance syndrome the disease Traditional Chinese medicine treating COVID-19 patient Virtual screening virus [DOI] 10.1002/iub.2616 PMC 바로가기 [Article Type] Article
Identification of bio-active food compounds as potential SARS-CoV-2 PLpro inhibitors-modulators via negative image-based screening and computational simulationsArticle Published on 2022-06-012023-07-08 Journal: Computers in biology and medicine [Category] COVID19(2023년), [키워드] Food compounds MM-GBSA molecular docking molecular dynamics SARS-CoV-2 PLpro Virtual screening [DOI] 10.1016/j.compbiomed.2022.105474 PMC 바로가기
D3AI-CoV: a deep learning platform for predicting drug targets and for virtual screening against COVID-19D3AI-CoV: 약물 표적 예측 및 COVID-19에 대한 가상 스크리닝을 위한 딥 러닝 플랫폼Article Published on 2022-05-132022-09-11 Journal: Briefings in Bioinformatics [Category] COVID19(2023년), SARS, 신약개발, 치료제, [키워드] approach AUC characteristic composed Compound computer-aided drug design COVID-19 COVID-19 treatment cycle D3AI-CoV deep learning Drug discovery Drug repurposing Drug screening drug target DrugBank drugs effective drug IMPROVE inactive independent mechanism online tool platform powerful tool Predictive receiver receiver operating characteristic reported target target prediction target protein Treatment Virtual screening web application [DOI] 10.1093/bib/bbac147 PMC 바로가기 [Article Type] Article
Discovery of S-217622, a Noncovalent Oral SARS-CoV-2 3CL Protease Inhibitor Clinical Candidate for Treating COVID-19COVID-19 치료를 위한 비공유 경구 SARS-CoV-2 3CL 프로테아제 억제제 임상 후보인 S-217622 발견Article Published on 2022-05-122022-09-11 Journal: Journal of medicinal chemistry [Category] COVID19(2023년), SARS, 변종, 치료제, [키워드] 3CL acute respiratory syndrome acute respiratory syndrome coronavirus acute respiratory syndrome coronavirus 2 antiviral activity antiviral drug antiviral drugs candidate caused clinical coronavirus coronavirus disease Coronavirus disease 2019 COVID-19 COVID-19 vaccines death drug design effective exhibited followed by house in vitro in vivo inhibited inhibitor intrapulmonary mice optimization oral oral dosing pandemic pharmacokinetic profile Protease inhibitor public health replication of SARS-CoV-2 SARS-CoV-2 SARS-CoV-2 variant severe acute respiratory syndrome Coronavirus spread of COVID-19 treating treating COVID-19 Vaccines Virtual screening [DOI] 10.1021/acs.jmedchem.2c00117 PMC 바로가기 [Article Type] Article
Indole alkaloids as potential candidates against COVID-19: an in silico studyCOVID-19에 대한 잠재적 후보로서의 인돌 알칼로이드: 실리코 연구Article Published on 2022-05-112022-09-11 Journal: Journal of molecular modeling [Category] COVID19(2023년), SARS, 치료제, [키워드] active site analyses antiviral agent Antiviral agents applied binding energy binding free energy calculation candidate classical Compound COVID-19 docking docking process effective drug effective drugs effort enzyme free energy Human identify IMPROVE in silico in viral indole Indole alkaloids inhibitor Interaction ligands M pro MM-PBSA molecular molecular dynamic simulations pandemic plant protease Replication SARS-CoV-2 SARS-CoV-2 main protease SARS-CoV-2 main protease inhibitor selected Side effects survival the SARS-CoV-2 therapeutic option therapeutic options therapeutic target Transcription treat Treatment treatment of COVID-19 viral replication Virtual screening was performed [DOI] 10.1007/s00894-022-05137-4 PMC 바로가기 [Article Type] Article
Identifying SARS-CoV-2 main protease inhibitors by applying the computer screening of a large database of moleculesArticle Published on 2022-05-012023-07-09 Journal: SAR and QSAR in environmental research [Category] COVID19(2023년), [키워드] COVID-19 molecular docking molecular dynamics simulations SARS-CoV-2 similarity search Virtual screening [DOI] 10.1080/1062936X.2022.2050424
Targeting SARS-CoV-2 main protease: structure based virtual screening, in silico ADMET studies and molecular dynamics simulation for identification of potential inhibitorsArticle Published on 2022-05-012023-07-06 Journal: Journal of biomolecular structure & dynamics [Category] COVID19(2023년), SARS, [키워드] Anti-viral hit identification in silico ADME main protease molecular dynamics SARS-CoV-2 Virtual screening [DOI] 10.1080/07391102.2020.1848636 PMC 바로가기
Virtual screening and molecular simulation study of natural products database for lead identification of novel coronavirus main protease inhibitorsArticle Published on 2022-05-012023-07-06 Journal: Journal of biomolecular structure & dynamics [Category] COVID19(2023년), SARS, [키워드] COVID-19 molecular docking natural products protease inhibitors Virtual screening [DOI] 10.1080/07391102.2020.1848630