Emap2lig-Build
Job ID: 99c107e4e26c94e01ff37408c07891de
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Emap2Lig-Build is the second stage of the Emap2Lig framework that takes ligands and uses a diffusion model to generate 3D atomic structures within the detected blob areas. Each blob represents a candidate ligand-binding site, and each conformer is a predicted 3D placement of the input ligand within that blob. Intersection over Union(IoU) is the ratio of the overlap area to the union area between the ground truth ligand and the predicted ligand density. The starred structure is the one with the highest IoU score within the blob. If you have any questions about the results, feel free to email Daisuke Kihara (dkihara@purdue.edu) or Shu Li (li3916@purdue.edu) or Anika Jain (anikajain33@gmail.com).
16 blobs,
33 conformers
Results
Transparency
Input Map
30%
Blobs
80%
Blob 1
2 lig.
CCD
HEM
Γ1
1
0.465
consistency_iou: 0.465
Intersection Over Union(IoU) between the ground truth ligand and the predicted ligand density (0β1).
CCD
NAG
Γ1
1
0.789
consistency_iou: 0.789
Intersection Over Union(IoU) between the ground truth ligand and the predicted ligand density (0β1).
Blob 2
1 lig.
CCD
NAG
Γ1
1
0.570
consistency_iou: 0.570
Intersection Over Union(IoU) between the ground truth ligand and the predicted ligand density (0β1).
Blob 3
1 lig.
CCD
NAG
Γ1
1
0.791
consistency_iou: 0.791
Intersection Over Union(IoU) between the ground truth ligand and the predicted ligand density (0β1).
Blob 4
2 lig.
CCD
HEM
Γ1
1
0.477
consistency_iou: 0.477
Intersection Over Union(IoU) between the ground truth ligand and the predicted ligand density (0β1).
CCD
NAG
Γ1
1
0.791
consistency_iou: 0.791
Intersection Over Union(IoU) between the ground truth ligand and the predicted ligand density (0β1).
Blob 5
1 lig.
CCD
NAG
Γ1
1
0.715
consistency_iou: 0.715
Intersection Over Union(IoU) between the ground truth ligand and the predicted ligand density (0β1).
Blob 6
1 lig.
CCD
NAG
Γ1
1
0.746
consistency_iou: 0.746
Intersection Over Union(IoU) between the ground truth ligand and the predicted ligand density (0β1).
Blob 7
1 lig.
CCD
NAG
Γ1
1
0.766
consistency_iou: 0.766
Intersection Over Union(IoU) between the ground truth ligand and the predicted ligand density (0β1).
Blob 8
4 lig.
CCD
FAD
Γ1
1
0.401
consistency_iou: 0.401
Intersection Over Union(IoU) between the ground truth ligand and the predicted ligand density (0β1).
CCD
HEM
Γ1
1
0.476
consistency_iou: 0.476
Intersection Over Union(IoU) between the ground truth ligand and the predicted ligand density (0β1).
CCD
NAG
Γ1
1
0.742
consistency_iou: 0.742
Intersection Over Union(IoU) between the ground truth ligand and the predicted ligand density (0β1).
CCD
NDP
Γ1
1
0.325
consistency_iou: 0.325
Intersection Over Union(IoU) between the ground truth ligand and the predicted ligand density (0β1).
Blob 9
1 lig.
CCD
NAG
Γ1
1
0.710
consistency_iou: 0.710
Intersection Over Union(IoU) between the ground truth ligand and the predicted ligand density (0β1).
Blob 11
1 lig.
CCD
FAD
Γ1
1
0.361
consistency_iou: 0.361
Intersection Over Union(IoU) between the ground truth ligand and the predicted ligand density (0β1).
Blob 12
3 lig.
CCD
FAD
Γ1
1
0.749
consistency_iou: 0.749
Intersection Over Union(IoU) between the ground truth ligand and the predicted ligand density (0β1).
CCD
HEM
Γ1
1
0.832
consistency_iou: 0.832
Intersection Over Union(IoU) between the ground truth ligand and the predicted ligand density (0β1).
CCD
NDP
Γ1
1
0.659
consistency_iou: 0.659
Intersection Over Union(IoU) between the ground truth ligand and the predicted ligand density (0β1).
Blob 13
3 lig.
CCD
FAD
Γ1
1
0.729
consistency_iou: 0.729
Intersection Over Union(IoU) between the ground truth ligand and the predicted ligand density (0β1).
CCD
HEM
Γ1
1
0.790
consistency_iou: 0.790
Intersection Over Union(IoU) between the ground truth ligand and the predicted ligand density (0β1).
CCD
NDP
Γ1
1
0.686
consistency_iou: 0.686
Intersection Over Union(IoU) between the ground truth ligand and the predicted ligand density (0β1).
Blob 14
3 lig.
CCD
FAD
Γ1
1
0.598
consistency_iou: 0.598
Intersection Over Union(IoU) between the ground truth ligand and the predicted ligand density (0β1).
CCD
HEM
Γ1
1
0.170
consistency_iou: 0.170
Intersection Over Union(IoU) between the ground truth ligand and the predicted ligand density (0β1).
CCD
NDP
Γ1
1
0.425
consistency_iou: 0.425
Intersection Over Union(IoU) between the ground truth ligand and the predicted ligand density (0β1).
Blob 15
3 lig.
CCD
FAD
Γ1
1
0.542
consistency_iou: 0.542
Intersection Over Union(IoU) between the ground truth ligand and the predicted ligand density (0β1).
CCD
HEM
Γ1
1
0.032
consistency_iou: 0.032
Intersection Over Union(IoU) between the ground truth ligand and the predicted ligand density (0β1).
CCD
NDP
Γ1
1
0.362
consistency_iou: 0.362
Intersection Over Union(IoU) between the ground truth ligand and the predicted ligand density (0β1).
Blob 16
3 lig.
CCD
FAD
Γ1
1
0.650
consistency_iou: 0.650
Intersection Over Union(IoU) between the ground truth ligand and the predicted ligand density (0β1).
CCD
HEM
Γ1
1
0.380
consistency_iou: 0.380
Intersection Over Union(IoU) between the ground truth ligand and the predicted ligand density (0β1).
CCD
NDP
Γ1
1
0.770
consistency_iou: 0.770
Intersection Over Union(IoU) between the ground truth ligand and the predicted ligand density (0β1).
Blob 17
3 lig.
CCD
FAD
Γ1
1
0.686
consistency_iou: 0.686
Intersection Over Union(IoU) between the ground truth ligand and the predicted ligand density (0β1).
CCD
HEM
Γ1
1
0.492
consistency_iou: 0.492
Intersection Over Union(IoU) between the ground truth ligand and the predicted ligand density (0β1).
CCD
NDP
Γ1
1
0.744
consistency_iou: 0.744
Intersection Over Union(IoU) between the ground truth ligand and the predicted ligand density (0β1).
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