Computational drug – Page 3 – Communicable Diseases Research

A computational approach to aid clinicians in selecting anti-viral drugs for COVID-19 trials

임상의가 COVID-19 시험을 위한 항바이러스제를 선택하는 데 도움이 되는 컴퓨터 접근 방식

Article

Published on 2021-04-272022-09-10
Journal: Scientific Reports [Category] MERS, SARS, 변종, 신약개발, 임상, 치료제,

[키워드] analysed anti-viral drug Antiviral antiviral treatments antivirals applied approach assist association best build Chemical structure Clinical research clinical trial clinical trials clinician Combination Computational biology and bioinformatics Computational drug computational method Computational methods Computational models coronavirus COVID-19 curated cure database death drug drug target Efficacy experimental protocol experimental protocols genomic help IMPROVE information interactions machine learning model machine learning models mutate mutated Older open positioning predict problems Prophylactic Remdesivir renal Research similarity sofosbuvir Stage Strains Symptoms sync tenofovir Tenofovir alafenamide tenofovir disoproxil the vaccine TRAIL Treatment treatment of COVID-19 Trial umifenovir vaccine efficacy Vaccines virus viruses
[DOI] 10.1038/s41598-021-88153-3 PMC 바로가기 [Article Type] Article

A review on drug repurposing applicable to COVID-19

COVID-19에 적용 가능한 약물 용도 변경 검토

Review

Published on 2021-03-222022-08-31
Journal: Briefings in Bioinformatics [Category] SARS, 신약개발, 치료제,

Virtual screening and molecular dynamics simulation study of plant-derived compounds to identify potential inhibitors of main protease from SARS-CoV-2

SARS-CoV-2에서 주요 프로테아제의 잠재적 억제제를 식별하기 위한 식물 유래 화합물의 가상 스크리닝 및 분자 역학 시뮬레이션 연구

Article

Published on 2021-03-222022-09-12
Journal: Briefings in Bioinformatics [Category] SARS, 진단,

A computational drug repurposing approach in identifying the cephalosporin antibiotic and anti-hepatitis C drug derivatives for COVID-19 treatment

COVID-19 치료를 위한 세팔로스포린 항생제 및 항 C형 간염 약물 유도체 식별을 위한 컴퓨터 약물 용도 변경 접근법

Article

Published on 2021-03-012022-08-31
Journal: Computers in biology and medicine [Category] MERS, SARS, 신약개발, 치료제,

[키워드] active site acute respiratory syndrome acute respiratory syndrome coronavirus acute respiratory syndrome coronavirus 2 amalgam Analysis antibiotic antiviral agent Antiviral agents approach backbone atom Bacterial bacterial pneumonia Bank binding binding free energy caused Ceftaroline Ceftaroline fosamil Chemical complex Computational drug coronavirus coronavirus disease Coronavirus disease 2019 COVID-19 Critical Cys145 database death derivative drug Drug repurposing free energy Free energy calculations Glu166 Gly143 HCV hepatitis C hepatitis C virus His41 hydrogen Hydrogen bond hydrogen bonds identify indicated indication information inhibitor inhibitors Interaction investigated M pro MD simulations molecular molecular dynamics offer pharmacokinetic Pneumonia potential energy Preclinical Testing profiles Protease inhibitor Protein repurposing residue respiratory RMSD SARS-CoV-2 SARS-CoV-2 main protease Seven severe acute respiratory syndrome Coronavirus Side effects suggested supported telaprevir Treatment Virtual screening
[DOI] 10.1016/j.compbiomed.2020.104186 PMC 바로가기 [Article Type] Article

Drug Repurposing and Polypharmacology to Fight SARS-CoV-2 Through Inhibition of the Main Protease

Pharmacology

Published on 2021-02-222022-10-31
Journal: Frontiers in Pharmacology [Category] COVID-19,

Potential repurposing of four FDA approved compounds with antiplasmodial activity identified through proteome scale computational drug discovery and in vitro assay

Article

Published on 2021-01-142022-10-04
Journal: Scientific Reports [Category] 신약개발,

Computational drug discovery and repurposing for the treatment of COVID-19: A systematic review

COVID-19 치료를 위한 컴퓨터 약물 발견 및 용도 변경: 체계적인 검토

Article

Published on 2021-01-012022-08-31
Journal: Bioorganic chemistry [Category] SARS, 신약개발, 유전자 메커니즘, 치료법, 치료제,

[키워드] AIDS Analysis Anticoagulant anticoagulant drug antiviral drug antiviral drugs applied approved approved drug approved drugs article asunaprevir Atazanavir AutoDock AutoDock vina best boceprevir Chloroquine clinical evidence clinical study Clocortolone CMV Computational drug computational method Computational methods COVID-19 COVID-19 progression COVID-19 therapy COVID-2019 crystal structure Dabigatran darunavir database disease disease outbreak docking tool dolutegravir drug Drug discovery Drug repurposing drugs Ebola efavirenz Efficacy eligible English entecavir FIVE formoterol Future Ganciclovir Grazoprevir HBV HCV Indinavir inhibit itraconazole life-threatening list Lomibuvir Lopinavir majority matter mechanism molecular mycophenolic acid nelfinavir non-structural protein non-structural proteins Novel coronavirus occurred offer outbreak Papain Papain-like protease Penciclovir protease provide raltegravir Remdesivir Repurposed drug Repurposed drugs ribavirin Ritonavir RNA-dependent RNA polymerase saquinavir SARS-CoV-2 SARS-CoV2 sequence Simeprevir systematic review telaprevir the disease therapeutic therapy treat Treatment treatment of COVID-19
[DOI] 10.1016/j.bioorg.2020.104490 PMC 바로가기 [Article Type] Article

A ligand-based computational drug repurposing pipeline using KNIME and Programmatic Data Access: case studies for rare diseases and COVID-19

Educational

Published on 2020-11-252022-10-31
Journal: Journal of Cheminformatics [Category] COVID-19,

Boosting the arsenal against COVID-19 through computational drug repurposing

Editorial

Published on 2020-06-012022-10-05
Journal: Drug discovery today [Category] SARS, 신약개발,

[키워드] Computational drug COVID-19
[DOI] 10.1016/j.drudis.2020.04.005 [Article Type] Editorial