Description

COVID Moonshot Sprint 5 for benzopyran-isoquinoline series retrospective based on P0033 (MIC-UNK-91acba05-6) to optimize substituents in the P1' pocket with Mpro dimer and neutral Cys145:His41 catalytic dyad

Progress

Distributions

Leaderboard

Raw data

• analysis.json

PDF summary

• transformations-final-ligands.pdf

• reliable-transformations-final-ligands.pdf

Structures

Proposed ligands

• transformations-final-ligands.csv
• transformations-final-ligands.sdf
• transformations-final-ligands.mol2
• transformation-final-proteins.pdb

Proposed ligands with reliable transformations

• reliable-transformations-final-ligands.csv
• reliable-transformations-final-ligands.sdf
• reliable-transformations-final-ligands.mol2
• reliable-transformation-final-proteins.pdb

Reference ligands

• transformation-initial-ligands.mol2
• transformation-initial-ligands.sdf

Reference ligands with reliable transformations

• reliable-transformation-initial-ligands.mol2
• reliable-transformation-initial-ligands.sdf