-
We've gotten some good responses on our survey (https://github.com/deepchem/deepchem/issues/1722) about the future of DeepChem, and are starting to think about synthesizing the responses together. As …
-
**Description**
Please describe the behavior you would like added to Interchange.
Dear Dev team,
Currently, the packmol features within Interchange or Evaluator enable the solvation and random …
-
Gelis et al (https://doi.org/10.1002/anie.201103980) make a very good case that residues A104, F206, V260, S263, S264, and T279 are involved in ligand binding of n-amyl butyrate in OR2AG1. The article…
-
**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…
-
Hi,
while running the generation script
(python script/sample.py -g ./test/generation_config/tpsa.yaml -s "c1ccccc1" --num_samples 100 --logp 6 -o ./result_sample/logp\=6.smi)
it is showin…
-
Based on @KatoLeonard's [analysis](https://github.com/opensourceantibiotics/murligase/issues/51#issuecomment-933646217) of the first round [MurD activity assay results](https://github.com/opensourcean…
-
I followed the process of Chain:Residue1:Number1; Chain:Residue2:Number2. Also the spelling of Analize results is Analyze
-
@mattodd @KatoLeonard @Yuhang-CADD
**Conformation for MurD**
The previous study trapped the intermediate conformation of MurD that is not open despite the absence of ligands, nor closed in the pr…
ZigBu updated
2 years ago
-
Here's the first round of molecules that @cstein and I found with genetic algorithms. They are roughly on order of preference based on the number of protein-ligand interactions in common with the fra…
-
Hi everyone,
In this project, we have a bunch of experimental data on the binding of small molecules to WDR91. Many of the molecules are in nice matched pairs, in which the molecules differ by a si…