Surface AtlasMucinous colon cancer

Molecule screening

The campaign screened small molecules against defined sites on FAP and CD73. Compare predicted binding poses, docking scores, reference controls, and repeated runs.

Inspect small-molecule binding

Published structures show the recorded protein–ligand complex. Screening poses show where the docking calculation placed a molecule. Open a pose, then compare its score and repeat-run checks.

How the molecule screens work

Check the reference poseCompare the docked reference ligand with its published pose.
Screen the libraryDock 24 candidate small molecules per target.
Repeat selected moleculesRepeat five selections per target; 19 have one comparable run.
Compare resultsInspect scores, contacts, and poses: each molecule’s modeled position in the site.

FAP screening results

Open target evidence →

The screen evaluated 24 candidate molecules. Five selected molecules passed the recorded repeat-run checks; the remaining 19 each have one comparable successful run.

Each pose button opens the molecule with the prepared protein. The candidate table shows its best saved score; repeat-run rows open the exact pose assessed in that run. Docking scores estimate fit within this target’s protocol.

FAP uses a charge-aware receptor preparation. Compare docking scores within this target’s protocol.

Scores across repeated runs

The reference control and five selected molecules each have three comparable runs. Dots show the median best Vinardo score; lines show the lowest and highest scores.

LinagliptinReference control-11.29 kcal/mol; range -11.33917 to -11.27643. View the screening record.CurcuminSelected molecule-9.48 kcal/mol; range -9.63017 to -9.44219. View the screening record.QuercetinSelected molecule-10.03 kcal/mol; range -10.03463 to -10.02968. View the screening record.(−)-Epigallocatechin-3-gallateSelected molecule-11.75 kcal/mol; range -11.79042 to -11.74094. View the screening record.HonokiolSelected molecule-9.67 kcal/mol; range -9.67292 to -9.65158. View the screening record.Withaferin ASelected molecule-9.43 kcal/mol; range -9.42958 to -9.42412. View the screening record.
Lower scores rank more favorably within this docking protocol. Open a molecule’s row to inspect the recorded checks. Download the plot

Reference controls

Reference controls. Scores are shown as recorded. Score span measures variation across comparable seeds.
MoleculeRoleVinardo (kcal/mol)Score repeatabilityExhaustivenessExecution3D pose
LinagliptinRF020View chemical structure →Reference ligand-11.343 comparable seeds · span 0.0632, 8completedDownload poses (SDF)
AcetazolamideRF008View chemical structure →Control from another target-6.613 comparable seeds · span 0.0116completedDownload poses (SDF)
CilengitideRF013View chemical structure →Control from another target-9.923 comparable seeds · span 0.5316completedDownload poses (SDF)
BMS-202RF016View chemical structure →Control from another target-9.973 comparable seeds · span 0.5416completedDownload poses (SDF)
CD73 compound 21 (PDB CCD A1JCG)RF019View chemical structure →Control from another target-9.913 comparable seeds · span 0.5116completedDownload poses (SDF)
Repeat-run coverage

Molecules with one comparable run

19 prospective molecules have one comparable successful run. Additional seeds are needed to assess repeatability.

Compare candidate scores with the reference controls, then inspect the saved poses and target contacts.

Repeat-run checks

These records report score variation, pose geometry, and recurring target contacts across seeds.

Statuses come from the saved confirmation assessment. Contact overlap measures shared residues; it does not measure pose RMSD.
MoleculeOverall checkSuccessful / requested seedsScore variation (kcal/mol)Detailed checks
CurcuminPassed3 / 3Passed · span 0.18798
Checks and seed results
Record ID
SR-FAP-6Y0F-356-smina-v1-NP001
Pose geometry
Passed
Recurring contacts
Passed
Recorded checks for each seed.
SeedVinardo (kcal/mol)Inside boxSite residues contactedSevere clashesPoseDistance thresholds
11-9.63017Passed100Download poses (SDF)
Contact distance (Å)
4.5
Severe-clash distance (Å)
1.5
29-9.47693Passed100Download poses (SDF)
Contact distance (Å)
4.5
Severe-clash distance (Å)
1.5
47-9.44219Passed100Download poses (SDF)
Contact distance (Å)
4.5
Severe-clash distance (Å)
1.5
Minimum pairwise contact Jaccard
1.0
Mean pairwise contact Jaccard
1.0
Residues contacted in every seed
A:GLN539, A:GLY626, A:GLY735, A:HIS734, A:SER624, A:TRP621, A:TRP623, A:TYR541, A:TYR625, A:VAL540
Score-span limit (kcal/mol)
1.0
QuercetinPassed3 / 3Passed · span 0.00495
Checks and seed results
Record ID
SR-FAP-6Y0F-356-smina-v1-NP004
Pose geometry
Passed
Recurring contacts
Passed
Recorded checks for each seed.
SeedVinardo (kcal/mol)Inside boxSite residues contactedSevere clashesPoseDistance thresholds
11-10.03463Passed140Download poses (SDF)
Contact distance (Å)
4.5
Severe-clash distance (Å)
1.5
29-10.02968Passed140Download poses (SDF)
Contact distance (Å)
4.5
Severe-clash distance (Å)
1.5
47-10.03005Passed140Download poses (SDF)
Contact distance (Å)
4.5
Severe-clash distance (Å)
1.5
Minimum pairwise contact Jaccard
1.0
Mean pairwise contact Jaccard
1.0
Residues contacted in every seed
A:ASN704, A:GLU203, A:GLU204, A:HIS734, A:MET205, A:PHE350, A:PHE351, A:SER624, A:TYR541, A:TYR625, A:TYR656, A:TYR660, A:VAL650, A:VAL705
Score-span limit (kcal/mol)
1.0
(−)-Epigallocatechin-3-gallatePassed3 / 3Passed · span 0.04948
Checks and seed results
Record ID
SR-FAP-6Y0F-356-smina-v1-NP011
Pose geometry
Passed
Recurring contacts
Passed
Recorded checks for each seed.
SeedVinardo (kcal/mol)Inside boxSite residues contactedSevere clashesPoseDistance thresholds
11-11.74094Passed170Download poses (SDF)
Contact distance (Å)
4.5
Severe-clash distance (Å)
1.5
29-11.74725Passed170Download poses (SDF)
Contact distance (Å)
4.5
Severe-clash distance (Å)
1.5
47-11.79042Passed170Download poses (SDF)
Contact distance (Å)
4.5
Severe-clash distance (Å)
1.5
Minimum pairwise contact Jaccard
1.0
Mean pairwise contact Jaccard
1.0
Residues contacted in every seed
A:ARG123, A:ASN704, A:GLU203, A:GLU204, A:GLY626, A:HIS734, A:PHE350, A:SER624, A:TRP623, A:TRP653, A:TYR541, A:TYR625, A:TYR656, A:TYR660, A:VAL540, A:VAL650, A:VAL705
Score-span limit (kcal/mol)
1.0
HonokiolPassed3 / 3Passed · span 0.02134
Checks and seed results
Record ID
SR-FAP-6Y0F-356-smina-v1-NP015
Pose geometry
Passed
Recurring contacts
Passed
Recorded checks for each seed.
SeedVinardo (kcal/mol)Inside boxSite residues contactedSevere clashesPoseDistance thresholds
11-9.66996Passed140Download poses (SDF)
Contact distance (Å)
4.5
Severe-clash distance (Å)
1.5
29-9.67292Passed130Download poses (SDF)
Contact distance (Å)
4.5
Severe-clash distance (Å)
1.5
47-9.65158Passed130Download poses (SDF)
Contact distance (Å)
4.5
Severe-clash distance (Å)
1.5
Minimum pairwise contact Jaccard
0.928571
Mean pairwise contact Jaccard
0.952381
Residues contacted in every seed
A:ARG123, A:ASN704, A:GLU203, A:GLU204, A:PHE350, A:PHE351, A:PHE664, A:SER624, A:TRP653, A:TYR625, A:TYR656, A:TYR660, A:VAL650
Score-span limit (kcal/mol)
1.0
Withaferin APassed3 / 3Passed · span 0.00546
Checks and seed results
Record ID
SR-FAP-6Y0F-356-smina-v1-NP021
Pose geometry
Passed
Recurring contacts
Passed
Recorded checks for each seed.
SeedVinardo (kcal/mol)Inside boxSite residues contactedSevere clashesPoseDistance thresholds
11-9.42958Passed120Download poses (SDF)
Contact distance (Å)
4.5
Severe-clash distance (Å)
1.5
29-9.42891Passed120Download poses (SDF)
Contact distance (Å)
4.5
Severe-clash distance (Å)
1.5
47-9.42412Passed120Download poses (SDF)
Contact distance (Å)
4.5
Severe-clash distance (Å)
1.5
Minimum pairwise contact Jaccard
1.0
Mean pairwise contact Jaccard
1.0
Residues contacted in every seed
A:ARG123, A:GLU203, A:GLU204, A:GLY735, A:HIS734, A:PHE350, A:PHE351, A:SER624, A:TRP623, A:TYR541, A:TYR625, A:TYR660
Score-span limit (kcal/mol)
1.0

Candidate results

Prospective observations. Scores are shown as recorded. Score span measures variation across comparable seeds.
MoleculeRoleVinardo (kcal/mol)Score repeatabilityExhaustivenessExecution3D pose
CurcuminNP001View chemical structure →Screened candidate-9.633 comparable seeds · span 0.1916, 64completedDownload poses (SDF)
trans-ResveratrolNP002View chemical structure →Screened candidate-8.43One seed · repeatability not assessed16completedDownload poses (SDF)
PterostilbeneNP003View chemical structure →Screened candidate-8.48One seed · repeatability not assessed16completedDownload poses (SDF)
QuercetinNP004View chemical structure →Screened candidate-10.033 comparable seeds · span 016, 64completedDownload poses (SDF)
LuteolinNP005View chemical structure →Screened candidate-9.7One seed · repeatability not assessed16completedDownload poses (SDF)
ApigeninNP006View chemical structure →Screened candidate-9.35One seed · repeatability not assessed16completedDownload poses (SDF)
KaempferolNP007View chemical structure →Screened candidate-9.61One seed · repeatability not assessed16completedDownload poses (SDF)
FisetinNP008View chemical structure →Screened candidate-9.83One seed · repeatability not assessed16completedDownload poses (SDF)
GenisteinNP009View chemical structure →Screened candidate-8.64One seed · repeatability not assessed16completedDownload poses (SDF)
(2S)-NaringeninNP010View chemical structure →Screened candidate-8.73One seed · repeatability not assessed16completedDownload poses (SDF)
(−)-Epigallocatechin-3-gallateNP011View chemical structure →Screened candidate-11.793 comparable seeds · span 0.0516, 64completedDownload poses (SDF)
Ellagic acidNP012View chemical structure →Screened candidate-8.66One seed · repeatability not assessed16completedDownload poses (SDF)
Berberine cationNP013View chemical structure →Screened candidate-8.49One seed · repeatability not assessed16completedDownload poses (SDF)
BaicaleinNP014View chemical structure →Screened candidate-8.92One seed · repeatability not assessed16completedDownload poses (SDF)
HonokiolNP015View chemical structure →Screened candidate-9.673 comparable seeds · span 0.0216, 64completedDownload poses (SDF)
EmodinNP016View chemical structure →Screened candidate-8.59One seed · repeatability not assessed16completedDownload poses (SDF)
ThymoquinoneNP017View chemical structure →Screened candidate-6.31One seed · repeatability not assessed16completedDownload poses (SDF)
Sulforaphane (stereochemistry unspecified)NP018View chemical structure →Screened candidate-3.61One seed · repeatability not assessed16completedDownload poses (SDF)
Ursolic acidNP019View chemical structure →Screened candidate-7.83One seed · repeatability not assessed16completedDownload poses (SDF)
Oleanolic acidNP020View chemical structure →Screened candidate-8.06One seed · repeatability not assessed16completedDownload poses (SDF)
Withaferin ANP021View chemical structure →Screened candidate-9.433 comparable seeds · span 0.0116, 64completedDownload poses (SDF)
CelastrolNP022View chemical structure →Screened candidate-8.52One seed · repeatability not assessed16completedDownload poses (SDF)
ArtemisininNP023View chemical structure →Screened candidate-6.57One seed · repeatability not assessed16completedDownload poses (SDF)
ParthenolideNP024View chemical structure →Screened candidate-5.54One seed · repeatability not assessed16completedDownload poses (SDF)
Protocol and interpretation
Scoring function
Vinardo
Score units
kcal/mol
Interpretation
Vinardo docking score; lower values rank more favorably within this qualified pocket screen.
Route
defined-pocket Smina/Vinardo on fal Serverless
Model version
smina.static@ffe5e1e78c947f76+pdb2pqr@3.7.1+propka@3.5.1+openbabel-wheel@3.1.1.22+app-652fa9abed97b09a

Check the exhaustiveness setting before comparing runs. Controls may use different search settings.

fap-6y0f-defined-pocket-screen-v1 · FAP-6Y0F-356-pocket

Receptor preparation: PDB2PQR 3.7.1 and PROPKA 3.5.1 at pH 7.4 with AMBER partial charges; Open Babel 3.1.1.22 rigid AD4 PDBQT.

Imported records
29
Prospective molecules
24
Control molecules
5
Completed records
29

CD73 (NT5E) screening results

Open target evidence →

The screen evaluated 24 candidate molecules. Five selected molecules passed the recorded repeat-run checks; the remaining 19 each have one comparable successful run.

Each pose button opens the molecule with the prepared protein. The candidate table shows its best saved score; repeat-run rows open the exact pose assessed in that run. Docking scores estimate fit within this target’s protocol.

CD73 uses a receptor preparation with fixed zero partial charges. Compare docking scores within this target’s protocol.

Scores across repeated runs

The reference control and five selected molecules each have three comparable runs. Dots show the median best Vinardo score; lines show the lowest and highest scores.

CD73 compound 21 (PDB CCD A1JCG)Reference control-12.70 kcal/mol; range -12.71832 to -12.68723. View the screening record.LuteolinSelected molecule-10.78 kcal/mol; range -10.78728 to -10.77361. View the screening record.(−)-Epigallocatechin-3-gallateSelected molecule-12.20 kcal/mol; range -12.20394 to -12.19857. View the screening record.Ellagic acidSelected molecule-10.81 kcal/mol; range -10.80744 to -10.80589. View the screening record.Berberine cationSelected molecule-10.87 kcal/mol; range -10.8724 to -10.8667. View the screening record.HonokiolSelected molecule-11.13 kcal/mol; range -11.16153 to -11.11729. View the screening record.
Lower scores rank more favorably within this docking protocol. Open a molecule’s row to inspect the recorded checks. Download the plot

Reference controls

Reference controls. Scores are shown as recorded. Score span measures variation across comparable seeds.
MoleculeRoleVinardo (kcal/mol)Score repeatabilityExhaustivenessExecution3D pose
CD73 compound 21 (PDB CCD A1JCG)RF019View chemical structure →Reference ligand-12.723 comparable seeds · span 0.0332, 8completedDownload poses (SDF)
CilengitideRF013View chemical structure →Control from another target-8.133 comparable seeds · span 0.1916completedDownload poses (SDF)
TirofibanRF014View chemical structure →Control from another target-10.143 comparable seeds · span 0.216completedDownload poses (SDF)
EptifibatideRF015View chemical structure →Control from another target20.663 comparable seeds · span 3.6916completedDownload poses (SDF)
BMS-202RF016View chemical structure →Control from another target-11.683 comparable seeds · span 0.4216completedDownload poses (SDF)
Repeat-run coverage

Molecules with one comparable run

19 prospective molecules have one comparable successful run. Additional seeds are needed to assess repeatability.

Compare candidate scores with the reference controls, then inspect the saved poses and target contacts.

Repeat-run checks

These records report score variation, pose geometry, and recurring target contacts across seeds.

Statuses come from the saved confirmation assessment. Contact overlap measures shared residues; it does not measure pose RMSD.
MoleculeOverall checkSuccessful / requested seedsScore variation (kcal/mol)Detailed checks
LuteolinPassed3 / 3Passed · span 0.01367
Checks and seed results
Record ID
SR-NT5E-9R0G-A1JCG-smina-v1-NP005
Pose geometry
Passed
Recurring contacts
Passed
Recorded checks for each seed.
SeedVinardo (kcal/mol)Inside boxSite residues contactedSevere clashesPoseDistance thresholds
11-10.77361Passed160Download poses (SDF)
Contact distance (Å)
4.5
Severe-clash distance (Å)
1.5
29-10.7754Passed160Download poses (SDF)
Contact distance (Å)
4.5
Severe-clash distance (Å)
1.5
47-10.78728Passed160Download poses (SDF)
Contact distance (Å)
4.5
Severe-clash distance (Å)
1.5
Minimum pairwise contact Jaccard
1.0
Mean pairwise contact Jaccard
1.0
Residues contacted in every seed
B:ARG395, B:ASN390, B:ASN499, B:ASP506, B:ASP524, B:GLY392, B:GLY393, B:GLY419, B:HIS118, B:LEU184, B:LEU415, B:PHE417, B:PHE421, B:PHE500, B:PRO498, B:THR420
Score-span limit (kcal/mol)
1.0
(−)-Epigallocatechin-3-gallatePassed3 / 3Passed · span 0.00537
Checks and seed results
Record ID
SR-NT5E-9R0G-A1JCG-smina-v1-NP011
Pose geometry
Passed
Recurring contacts
Passed
Recorded checks for each seed.
SeedVinardo (kcal/mol)Inside boxSite residues contactedSevere clashesPoseDistance thresholds
11-12.2002Passed170Download poses (SDF)
Contact distance (Å)
4.5
Severe-clash distance (Å)
1.5
29-12.20394Passed170Download poses (SDF)
Contact distance (Å)
4.5
Severe-clash distance (Å)
1.5
47-12.19857Passed170Download poses (SDF)
Contact distance (Å)
4.5
Severe-clash distance (Å)
1.5
Minimum pairwise contact Jaccard
1.0
Mean pairwise contact Jaccard
1.0
Residues contacted in every seed
B:ASN186, B:ASN390, B:ASN499, B:ASP524, B:GLY393, B:GLY419, B:HIS118, B:ILE394, B:LEU184, B:LEU389, B:LEU415, B:PHE417, B:PHE500, B:PRO182, B:PRO416, B:PRO498, B:SER185
Score-span limit (kcal/mol)
1.0
Ellagic acidPassed3 / 3Passed · span 0.00155
Checks and seed results
Record ID
SR-NT5E-9R0G-A1JCG-smina-v1-NP012
Pose geometry
Passed
Recurring contacts
Passed
Recorded checks for each seed.
SeedVinardo (kcal/mol)Inside boxSite residues contactedSevere clashesPoseDistance thresholds
11-10.80692Passed130Download poses (SDF)
Contact distance (Å)
4.5
Severe-clash distance (Å)
1.5
29-10.80744Passed130Download poses (SDF)
Contact distance (Å)
4.5
Severe-clash distance (Å)
1.5
47-10.80589Passed130Download poses (SDF)
Contact distance (Å)
4.5
Severe-clash distance (Å)
1.5
Minimum pairwise contact Jaccard
1.0
Mean pairwise contact Jaccard
1.0
Residues contacted in every seed
B:ASN186, B:ASN390, B:ASN499, B:ASP121, B:GLY393, B:GLY418, B:GLY419, B:HIS118, B:LEU184, B:PHE417, B:PHE500, B:PRO498, B:SER185
Score-span limit (kcal/mol)
1.0
Berberine cationPassed3 / 3Passed · span 0.0057
Checks and seed results
Record ID
SR-NT5E-9R0G-A1JCG-smina-v1-NP013
Pose geometry
Passed
Recurring contacts
Passed
Recorded checks for each seed.
SeedVinardo (kcal/mol)Inside boxSite residues contactedSevere clashesPoseDistance thresholds
11-10.8724Passed180Download poses (SDF)
Contact distance (Å)
4.5
Severe-clash distance (Å)
1.5
29-10.86762Passed170Download poses (SDF)
Contact distance (Å)
4.5
Severe-clash distance (Å)
1.5
47-10.8667Passed180Download poses (SDF)
Contact distance (Å)
4.5
Severe-clash distance (Å)
1.5
Minimum pairwise contact Jaccard
0.944444
Mean pairwise contact Jaccard
0.962963
Residues contacted in every seed
B:ARG354, B:ARG395, B:ASN390, B:ASN499, B:ASP506, B:ASP524, B:GLY392, B:GLY393, B:GLY419, B:GLY447, B:HIS118, B:LEU184, B:PHE417, B:PHE421, B:PHE500, B:PRO498, B:THR420
Score-span limit (kcal/mol)
1.0
HonokiolPassed3 / 3Passed · span 0.04424
Checks and seed results
Record ID
SR-NT5E-9R0G-A1JCG-smina-v1-NP015
Pose geometry
Passed
Recurring contacts
Passed
Recorded checks for each seed.
SeedVinardo (kcal/mol)Inside boxSite residues contactedSevere clashesPoseDistance thresholds
11-11.13207Passed170Download poses (SDF)
Contact distance (Å)
4.5
Severe-clash distance (Å)
1.5
29-11.16153Passed170Download poses (SDF)
Contact distance (Å)
4.5
Severe-clash distance (Å)
1.5
47-11.11729Passed170Download poses (SDF)
Contact distance (Å)
4.5
Severe-clash distance (Å)
1.5
Minimum pairwise contact Jaccard
1.0
Mean pairwise contact Jaccard
1.0
Residues contacted in every seed
B:ARG354, B:ARG395, B:ASN390, B:ASN499, B:ASP506, B:ASP524, B:GLY392, B:GLY393, B:GLY419, B:GLY447, B:HIS118, B:LEU184, B:LEU415, B:PHE417, B:PHE421, B:PHE500, B:PRO498
Score-span limit (kcal/mol)
1.0

Candidate results

Prospective observations. Scores are shown as recorded. Score span measures variation across comparable seeds.
MoleculeRoleVinardo (kcal/mol)Score repeatabilityExhaustivenessExecution3D pose
CurcuminNP001View chemical structure →Screened candidate-10.43One seed · repeatability not assessed16completedDownload poses (SDF)
trans-ResveratrolNP002View chemical structure →Screened candidate-9.72One seed · repeatability not assessed16completedDownload poses (SDF)
PterostilbeneNP003View chemical structure →Screened candidate-9.28One seed · repeatability not assessed16completedDownload poses (SDF)
QuercetinNP004View chemical structure →Screened candidate-10.77One seed · repeatability not assessed16completedDownload poses (SDF)
LuteolinNP005View chemical structure →Screened candidate-10.793 comparable seeds · span 0.0116, 64completedDownload poses (SDF)
ApigeninNP006View chemical structure →Screened candidate-10.51One seed · repeatability not assessed16completedDownload poses (SDF)
KaempferolNP007View chemical structure →Screened candidate-10.72One seed · repeatability not assessed16completedDownload poses (SDF)
FisetinNP008View chemical structure →Screened candidate-10.51One seed · repeatability not assessed16completedDownload poses (SDF)
GenisteinNP009View chemical structure →Screened candidate-10.35One seed · repeatability not assessed16completedDownload poses (SDF)
(2S)-NaringeninNP010View chemical structure →Screened candidate-9.3One seed · repeatability not assessed16completedDownload poses (SDF)
(−)-Epigallocatechin-3-gallateNP011View chemical structure →Screened candidate-12.213 comparable seeds · span 0.0116, 64completedDownload poses (SDF)
Ellagic acidNP012View chemical structure →Screened candidate-10.813 comparable seeds · span 016, 64completedDownload poses (SDF)
Berberine cationNP013View chemical structure →Screened candidate-10.873 comparable seeds · span 0.0116, 64completedDownload poses (SDF)
BaicaleinNP014View chemical structure →Screened candidate-10.29One seed · repeatability not assessed16completedDownload poses (SDF)
HonokiolNP015View chemical structure →Screened candidate-11.163 comparable seeds · span 0.0416, 64completedDownload poses (SDF)
EmodinNP016View chemical structure →Screened candidate-9.51One seed · repeatability not assessed16completedDownload poses (SDF)
ThymoquinoneNP017View chemical structure →Screened candidate-6.33One seed · repeatability not assessed16completedDownload poses (SDF)
Sulforaphane (stereochemistry unspecified)NP018View chemical structure →Screened candidate-4.55One seed · repeatability not assessed16completedDownload poses (SDF)
Ursolic acidNP019View chemical structure →Screened candidate0.6One seed · repeatability not assessed16completedDownload poses (SDF)
Oleanolic acidNP020View chemical structure →Screened candidate-1.15One seed · repeatability not assessed16completedDownload poses (SDF)
Withaferin ANP021View chemical structure →Screened candidate-4.89One seed · repeatability not assessed16completedDownload poses (SDF)
CelastrolNP022View chemical structure →Screened candidate-4.33One seed · repeatability not assessed16completedDownload poses (SDF)
ArtemisininNP023View chemical structure →Screened candidate-5.01One seed · repeatability not assessed16completedDownload poses (SDF)
ParthenolideNP024View chemical structure →Screened candidate-6.06One seed · repeatability not assessed16completedDownload poses (SDF)
Protocol and interpretation
Scoring function
Vinardo
Score units
kcal/mol
Interpretation
Vinardo docking score; lower values rank more favorably within this qualified pocket screen.
Route
defined-pocket Smina/Vinardo on fal Serverless
Model version
smina.static@ffe5e1e78c947f76+app-08d5234d8fce09ad

Check the exhaustiveness setting before comparing runs. Controls may use different search settings.

nt5e-9r0g-defined-pocket-screen-v1 · NT5E-9R0G-A1JCG-pocket

Receptor preparation: fixed rigid PDBQT; zero partial charges; polar hydrogens are not added.

Imported records
29
Prospective molecules
24
Control molecules
5
Completed records
29
Open full molecule identities, preparation flags, known interactions, and complete screen records →

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