iGEMDOCK - a graphical environment for recognizing pharmacological interactions and virtual screening

Quick guide for iGEMDOCK

  • iGEMDOCK user guide (pdf or zip): user guide with step by step instruction
GEMDOCK - a Generic Evolutionary Method for molecular DOCKing

Datasets: molecular recognition

Datasets: virtual screening sets

Datasets: analysis of protein-ligand complexes to predict binding affinity

Datasets: Pharmacophore anchor models


SARS-CoV-2 main protease data

  • Download all: Include all data below

  • Sequence data: Include SARS-CoV-2 main protease(fasta), 12 Coronavirus main proteases(fasta) and MSA results

  • Structure data: Include 57 aligned SARS-CoV main proteases(pdb) and 187 aligned SARS-CoV-2 main proteases(pdb)

  • Selected docking poses: Include 8 docking poses of different PPCs

SARS-CoV-2 3CL PPCs: 42 PPC complexes, PPC consensus and core anchors

PharmaCoNets COVID-19 positive set: genes and drugs

Kinase inhibitors: label and features