-
### Model
H3D virtual screening cascade light - eos7kpb
### Molecules
OCC(O)c1ccc(O)c(O)c1
COc1ccc(CCC(O)=O)cc1OC
CC(C)(C=C)C1=C(OC(=CC1=O)C2=CC=CC=C2)OC
O=C(N)c1nccnc1
-
### Model
H3D virtual screening cascade light - eos7kpb
### Molecules
COC1C(C3C2C(CCN2CC4=CC(OC)=C(C=C34)OC)C1O)O
COC1=C(OC)C=C(CCC(O)=O)C=C1
COC5CC1C3(C=C5)C(CN1CC4=C(C2=C(C=C34)OCO2)OC)O
CC(OC…
-
Hi, I'm performing a virtual screening on a library of more than one thousand approved drugs and I'm using both vina and gnina with ad_scoring as the scoring function.
I've noticed that Gnina scores …
-
**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…
-
Hello,
I'm trying to set up a virtual screening campaign and for that i'm preparing my ligand on the correct format pdqt.
I convert my ligand from sdf to pdb, I then add hydrogen and 3d coordinat…
-
Hi
I wanted to try the framework and assess its efficacy for hit enrichment.
What I did is follows:
1) choose HDAC6 as target and download the structure PDB id: 5EEN
2) generate pharmacophor…
-
Hello all,
I seem to be running into a strange error when trying to submit the virtual screening to SLURM and was wondering if anyone else has encountered this before has any recommendations.
![ima…
-
[Zoe Cournia, Bryce K. Allen, Thijs Beuming, David A. Pearlman, Brian K. Radak, and Woody Sherman. "Rigorous free energy simulations in virtual screening". *Journal of Chemical Information and Modelin…
-
Interesting paper! Are you aware of the supervised SOMs that exist, like XYZ maps? I used this in crystal structure prediction myself (https://pubs.acs.org/doi/abs/10.1021/cg060872y) but never found f…
egonw updated
2 years ago
-
... citing your `Ligand Based Virtual Screening Using Self-organizing Maps` article.
egonw updated
2 years ago