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MolSysMT has to give a name to proteins, small molecules, and entities. These names can be extracted from an mmtf file, but what happens with other forms? We probably need to implement in Sabueso the …
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i run the dockies with example/genscore.py with target name '11betahsd1' have error:
gen_score_file(protein_path=protein_path,ligand_path=ligand_path,cand_sdf_path=cand_decoys_sdf,out_put_path=can…
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I'm very interested in your job.
I downloaded the source code, but I can not download the pre-trained unconditional VAEs model.
The file does not exist. Could you please upload it again?
Or, I wo…
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Thank you so much for developing the tool!
I would like to know if in the LR-TF database you collected, are all LR's effects on TF activated? Is it possible that LR's effect on TF is inhibitory?
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I want to change this annotation, but first I want to check why the annotation does not display on the. gpa2 page target of section (target of git3)
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[Metal-mediated inhibition of Escherichia coli methionine aminopeptidase: structure-activity relationships and development of a novel scoring function for metal-ligand interactions.](https://pubmed.nc…
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I have been trying to run command line but :
asap-prep --target ZIKV-NS2B-NS3pro --pdb-file zikv_ns2b3.pdb --output-dir orig_prepped --align zikv_ns2b3.pdb --oe-active-site-residue TYR:161::B --ref-…
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**Aim:**
This issue addresses how to apply LigGrep to filter through docked ligand poses to check that they retain key interactions with the protein that are observed in crystallographic fragment-p…
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Docking simulators give a useful although rather janky metric for how an antibody would potentially bind to the target antigen. Most of these tools generate thousands of possible configurations and th…
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