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
Predicted occurrence, ecotoxicological risk and environmentally acquired resistance of antiviral drugs associated with COVID-19 in environmental watersShort Communication Published on 2021-02-152023-07-01 Journal: The Science of the total environment [Category] SARS, [키워드] antiviral drug resistance COVID-19 vaccine Pharmaceuticals QSAR SARS-CoV-2 [DOI] 10.1016/j.scitotenv.2021.145740 PMC 바로가기 [Article Type] Short Communication
Drugs Repurposing Using QSAR, Docking and Molecular Dynamics for Possible Inhibitors of the SARS-CoV-2 M pro ProteaseSARS-CoV-2 M 프로테아제의 가능한 억제제에 대한 QSAR, 도킹 및 분자 역학을 사용한 용도 변경 약물Article Published on 2020-11-062022-08-31 Journal: Molecules [Category] SARS, 신약개발, 치료제, [키워드] ABP-700 acute respiratory syndrome acute respiratory syndrome coronavirus amobarbital analyses apomine best binding candidate causative agent clade coronavirus coronavirus disease Coronavirus disease 2019 COVID-19 COVID-19 outbreak docking drug DrugBank database drugs repurposing Dynamics enzyme epicenter evaluated free energies free energy gold human coronavirus identify in-silico inhibiting inhibitor inhibitors levothyroxine M pro molecular molecular dynamics nifurtimox nikethamide other compound performed predict predicted protease QSAR quantitative structure–activity relationship rebastinib rebimastat relationship repurposing respiratory SARS-CoV SARS-CoV-2 SARS-CoV-2 protease SARS-CoV-2 virus the SARS-CoV-2 the SARS-CoV-2 virus Virtual screening virus replication was done was used Wuhan, China zoonotic transmission [DOI] 10.3390/molecules25215172 PMC 바로가기 [Article Type] Article
QSAR model for predicting neuraminidase inhibitors of influenza A viruses (H1N1) based on adaptive grasshopper optimization algorithmArticle Published on 2020-11-012023-06-23 Journal: SAR and QSAR in environmental research [Category] 신종인플루엔자, [키워드] descriptor selection Evolutionary algorithm Grasshopper optimization algorithm neuraminidase inhibitor QSAR [DOI] 10.1080/1062936X.2020.1818616
Docking and QSAR of Aminothioureas at the SARS-CoV-2 S-Protein–Human ACE2 Receptor InterfaceArticle Published on 2020-10-122022-10-30 Journal: Molecules [Category] COVID-19, MERS, SARS, [키워드] ACE2 ACE2 receptor ADME ADMET aminothioureas Analysis binding candidate carried Combination Combined complex Compound compounds derivative distribution docking drug design drugs evaluate evaluated form include interface metabolism QSAR Quantitative SARS-CoV-2 selected statistical model the SARS-CoV-2 Toxicity variety [DOI] 10.3390/molecules25204645 PMC 바로가기 [Article Type] Article
Design and tests of prospective property predictions for novel antimalarial 2-aminopropylaminoquinolones신규 항말라리아 2-아미노프로필아미노퀴놀론에 대한 잠재적 물성 예측의 설계 및 테스트Article Published on 2020-08-242024-08-26 Journal: Journal of Computer-Aided Molecular Design [Category] 말라리아, [키워드] ADME antimalarial dihydroorotate dehydrogenase drug design PBPK QSAR [DOI] 10.1007/s10822-020-00333-x PMC 바로가기 [Article Type] Article
Discovery of potential 1,3,5-Triazine compounds against strains of Plasmodium falciparum using supervised machine learning modelsarticle Published on 2020-03-312024-09-01 Journal: European Journal of Pharmaceutical Sciences [Category] 말라리아, [키워드] 1, 3, 5-triazine Anti-malarials machine learning Plasmodium falciparum QSAR [Article Type] article
A robust quantitative structure-activity relationship modelling of influenza neuraminidase a/PR/8/34 (H1N1) inhibitors based on the rank-bridge estimatorArticle Published on 2019-06-012023-06-23 Journal: SAR and QSAR in environmental research [Category] 신종인플루엔자, [키워드] Bridge penalty heavy-tailed distribution penalized method QSAR rank estimator. [DOI] 10.1080/1062936X.2019.1613261
Hemozoin inhibiting 2-phenylbenzimidazoles active against malaria parasitesarticle Published on 2018-11-302024-09-01 Journal: European Journal of Medicinal Chemistry [Category] 말라리아, [키워드] bayesian statistics benzimidazoles docking Hemozoin malaria QSAR [Article Type] article
Machine learning prioritizes synthesis of primaquine ureidoamides with high antimalarial activity and attenuated cytotoxicityarticle Published on 2018-02-282024-09-01 Journal: European Journal of Medicinal Chemistry [Category] 말라리아, [키워드] Antimalarial activity glucose-6-phosphate dehydrogenase Plasmodium falciparum primaquine QSAR Ureidoamide [Article Type] article