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Rose-STL-Lab
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LIMO
generative model for drug discovery
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About the sampling process
#23
tszslovewanpu
closed
3 months ago
5
About the Substructure-constrained logP Extremization task
#22
tszslovewanpu
closed
5 months ago
2
About the metric
#21
tszslovewanpu
closed
5 months ago
7
About substructures
#20
tszslovewanpu
closed
6 months ago
2
About Inference
#19
tszslovewanpu
closed
7 months ago
4
About Reverse Optimization
#18
tszslovewanpu
closed
9 months ago
4
About property computation
#17
tszslovewanpu
closed
9 months ago
2
Docking Scores for ACAA1 and ESR1
#16
mikelee-dev
closed
1 year ago
2
Hyperparameter Optimization for Property Predictors
#15
mikelee-dev
closed
1 year ago
2
table1&2
#14
zhanghan1234
closed
1 year ago
2
Why is the data presented in the code I run different from what is presented in the paper. Could you help me take a look
#13
zhanghan1234
closed
1 year ago
3
Output of docking results
#12
mikelee-dev
closed
1 year ago
2
PyTorch Lightning Version
#11
mikelee-dev
closed
1 year ago
1
Substructure Optimisation: Mols don't maintain substructure
#10
MarieOestreich
closed
1 year ago
1
Smiles for Substructure-constrained logP
#9
merdivane
closed
1 year ago
2
Similarity-constrained Penalized logP Maximization
#8
VincentH23
closed
1 year ago
10
Problem with binding_affinity optimization
#7
VincentH23
closed
2 years ago
17
Substructure-constrained logP Extremization & logP Targeting
#6
TryLittleHarder
closed
2 years ago
5
Script to reproduce Table 1&2
#5
mxc19912008
closed
2 years ago
1
The code runs very slowly after this point “subprocess.run(f'{autodock} -M {protein_file} -s 0 -L ligands/0/ligand0.pdbqt -N outs/ligand0', shell=True, stdout=subprocess.DEVNULL, stderr=subprocess.DEVNULL)”
#4
renyongqi529
closed
1 year ago
1
_pickle.UnpicklingError: invalid load key, 'v'.
#3
nghiencuuthuoc
closed
1 year ago
3
Generate qed.pt file or binding_affinity.pt file
#2
KeithTab
closed
2 years ago
3
Generating new binding_affinity.pt files
#1
slochower
closed
1 year ago
1