Lawrence Livermore National Laboratory Covid-19 Therapeutic Design

Therapeutic leads for SARS-CoV-2: in silico predictions and selected experimental validation for public small molecule libraries and designed synthetic antibodies.

Query small molecule drug design results against four SARS-CoV-2 targets

Current compound set: 19589386.

Main Protease - 6LU7 crystal binding site
Main Protease - 6Y84 crystal binding site
Spike protein - MD binding site
Spike protein - crystal binding site

Models/methods: Molecular docking | Single-point GBSA | “Fusion” machine learning model | MD-trajectory-average GBSA | Safety and pharmacokinetic property predictions

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