Published October 3, 2023
| Version v1
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Supplementary Files for Journal -- Using multiscale molecular modeling to analyze possible NS2b-NS3 protease inhibitors from medicinal plants endemic to the Philippines
Authors/Creators
- 1. University of the Philippines Diliman
Description
Table S1. ADMET and toxicity results of the test ligands.
Table S2. Docking results of test ligands and references on NS2b-NS3 protease (2FOM) using Autodock 4.2.
Table S3. Decomposition of binding free energy (kJ/mol) on a per residue basis of the complex with strongest MM/PBSA energies