iGEMDOCK - a graphical environment for recognizing pharmacological interactions and virtual screening |
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Quick guide for iGEMDOCK |
- iGEMDOCK user guide (pdf or zip): user guide with step by step instruction
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GEMDOCK - a Generic Evolutionary Method for molecular DOCKing |
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Datasets: molecular recognition |
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Datasets: virtual screening sets |
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Datasets: analysis of protein-ligand complexes to predict binding affinity |
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Datasets: Pharmacophore anchor models |
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QSAR |
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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
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SARS-CoV-2 3CL PPCs: 42 PPC complexes, PPC consensus and core anchors |
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PharmaCoNets COVID-19 positive set: genes and drugs |
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Kinase inhibitors: label and features |
- IRAK1: label, in-house, checkmol, pubchem rings, ring in drugs, ECFP, MACCS
- JAK2: label, in-house, checkmol, pubchem rings, ring in drugs, ECFP, MACCS
- PIM1: label, in-house, checkmol, pubchem rings, ring in drugs, ECFP, MACCS
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