Concepedia

Interaction of small molecules with the SARS-CoV-2 main protease in silico and in vitro validation of potential lead compounds using an enzyme-linked immunosorbent assay

Eleni Pitsillou, Julia Liang, Chris Karagiannis, Katherine Ververis, Kevion K. Darmawan, Ken Ng, Andrew Hung, Tom C. Karagiannis

Computational Biology and Chemistry · 2020 · 60 citations · 62 references

Open access

Concepts

PharmacyInfectious DiseasesMolecular BiologyDrug DiscoveryMolecular VirologyVirologyEnzyme InhibitionHit-to-lead OptimizationHit-to-lead ProgressionLead Compound DesignLead DiscoveryLigand BindingLead Compound DiscoveryLead Compound IdentificationLead Compound ScreeningLead-enzyme InteractionsStructure-based Lead IdentificationStructure-guided Lead Discovery

References

62

VMD: Visual molecular dynamics

William Humphrey, Andrew Dalke, Klaus Schulten · Journal of Molecular Graphics · 1996 · 66.6K citations

Natural Sciences, Biophysics, Physics +12

The Protein Data Bank

Helen M. Berman · Nucleic Acids Research · 2000 · 39.8K citations

Life Sciences, Biochemistry, Bioinformatics +10

AutoDock Vina: Improving the speed and accuracy of docking with a new scoring function, efficient optimization, and multithreading

Oleg Trott, Arthur J. Olson · Journal of Computational Chemistry · 2009 · 37.1K citations · Full text

Pharmacy, Chemistry, Medicinal Chemistry +17

A Novel Coronavirus from Patients with Pneumonia in China, 2019

Na Zhu, Dingyu Zhang, Xingwang Li et al. · New England Journal of Medicine · 2020 · 30.4K citations · Full text

Life Sciences, Infectious Diseases, Microbiology +11

GROMACS: High performance molecular simulations through multi-level parallelism from laptops to supercomputers

M Abraham, Teemu J. Murtola, Roland Schulz et al. · SoftwareX · 2015 · 26.8K citations · Full text

Computing, Computer Science, High-performance Computing +11