Article

A Computational Pipeline to Identify and Characterize Binding Sites and Interacting Chemotypes in SARS-CoV-2

2022-03-25

Abstract excerpt

1 Minimizing the human and economic costs of the COVID-19 pandemic and of future pandemics requires the ability to develop and deploy effective treatments for novel pathogens as soon as possible after they emerge. To this end, we introduce a unique, computational pipeline for the rapid identification and characterization of binding sites in the proteins of novel viruses as well as the core chemical components with...

Topics

Open a Topic to create a Post that cites this publication.

Identifiers and source

Literature Corpus work: 6673d504-b840-524f-bd67-06e9cd8750f9
DOI: 10.1101/2022.03.24.485222

Open publication

Related research

Semantic proximity does not establish scientific evidence.

Click a neighbor to travelStep 1 · 12 closest

A Computational Pipeline to Identify and Characterize Binding Sites and Interacting Chemotypes in SARS-CoV-2DOI 10.1101/2022.03.24.485222Read

Genomic and Bioinformatic Tools for SARS-CoV-2: Applications in COVID-19 Diagnostics, Surveillance, and Drug DiscoverySemantic proximity Read

The SARS-CoV-2 replication-transcription complex is a priority target for broad-spectrum pan-coronavirus drugsSemantic proximity Read

In Silico Drug Discovery: The Next Frontier in the Fight Against SARS-CoV-2Semantic proximity Read

A Structure-Based Computational Pipeline for Broad-Spectrum Antiviral DiscoverySemantic proximity Read

Virtual screening FDA approved drugs against multiple targets of SARS‐CoV‐2Semantic proximity Read

Repurposing drugs for treatment of SARS-CoV-2 infection: Computational design insights into mechanisms of actionSemantic proximity Read

Multi-structural molecular docking (MOD) combined with molecular dynamics reveal the structural requirements of designing broad-spectrum inhibitors of SARS-CoV-2 entry to host cellsSemantic proximity Read

Genetic Variability of the SARS-CoV-2 PocketomeSemantic proximity Read

High Throughput Virtual Screening and Validation of a SARS-CoV-2 Main Protease Non-Covalent InhibitorSemantic proximity Read

Drug repurposing for SARS-CoV-2: a high-throughput molecular docking, molecular dynamics, machine learning, and DFT studySemantic proximity Read

Profiling Molecular Simulations of SARS-CoV-2 Main Protease (Mpro) Binding to Repurposed Drugs Using Neural Network Force FieldsSemantic proximity Read

Compilation of Potential Protein Targets for SARS-CoV-2: Preparation of Homology Model and Active Site Determination for Future Rational Antiviral DesignSemantic proximity Read