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
Ligand-based and structure-based studies to develop predictive models for SARS-CoV-2 main protease inhibitors through the 3d-qsar.com portal3d-qsar.com 포털을 통해 SARS-CoV-2 주요 프로테아제 억제제에 대한 예측 모델을 개발하기 위한 리간드 기반 및 구조 기반 연구Article Published on 2022-07-012022-09-11 Journal: Journal of computer-aided molecular design [Category] COVID19(2023년), SARS, 치료제, [키워드] 3-D QSAR Analysis applicability approach binding binding energy build calculation Candidates cleavage site co-crystallized Combination COMBINE Compound conservation coronavirus COVID-19 infected patients develop domain drug design Emergency use authorization enzyme EUA feature Final functional protein implicated in viral inhibitor inhibitors joint Ligand ligand-based drug design M pro maturation Metrics Mild-to-moderate Model molecular Nirmatrelvir outcome performed portal Predictive Predictive model promote protease Quantitative reached Replication reported resources robust robustness safety profile SARS-CoV-2 SARS-CoV-2 main protease statistical Structure-activity relationships structure-based drug design. tolerable training set Transcription Treatment U.S. FDA viral replication Virtual screening [DOI] 10.1007/s10822-022-00460-7 PMC 바로가기 [Article Type] Article
Artificial Intelligence Technologies for COVID-19 De Novo Drug DesignCovid-19 De Novo 약물 설계를위한 인공 지능 기술Review Published on 2022-03-172022-08-31 Journal: International Journal of Molecular Sciences [Category] MERS, SARS, 신약개발, 치료제, [키워드] accelerated adoption Algorithm analytics approved drug approved drugs artificial artificial intelligence costly COVID-19 crisis de novo drug drug design Drug development Drug discovery Effectiveness faster generate hardware help intelligence ligand-based drug design machine learning novel molecule predicted provided Research research and development structure-based drug design. technology time-consuming [DOI] 10.3390/ijms23063261 PMC 바로가기 [Article Type] Review