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The Antiviral Competition ResultsSee the results of the Polaris competition, organized by ASAP Discovery and OpenADMET.

Benchmark

polaris/pkis2-lok-slk-c-1

Multitask classification benchmark for LOK and SLK wild type.

Created on: December 08, 2023Train size: 508Test size: 132
Public
Multi Task
Classification

Participants

P

Tags

kinase
hit-discovery

Related dataset

polaris/kinase-pkis2-1
2023-12-08

Leaderboard

Test set
Task
#
NameContributors
accuracy
f1
roc_auc
pr_auc
mcc
cohen_kappa
References
1

pkis2-lok-slk-c-1_DGLGraphTransformer_PNAModel

0.470
0.407
0.676
0.255
0.300
0.165
No references provided
2

pkis2-lok-slk-c-1_DGLGraphTransformer_MPNNModel

0.182
0.308
0.500
0.182
0.000
0.000
No references provided
3

pkis2-lok-slk-c-1_DGLGraphTransformer_GCNModel

0.182
0.308
0.500
0.182
0.000
0.000
No references provided
4

pkis2-lok-slk-c-1_DGLGraphTransformer_GATModel

0.182
0.308
0.500
0.182
0.000
0.000
No references provided
5

pkis2-lok-slk-c-1_pharm2D_FCModel

0.182
0.308
0.500
0.182
0.000
0.000
No references provided
6

pkis2-lok-slk-c-1_DGLGraphTransformer_AttentiveFPModel

0.189
0.291
0.472
0.174
-0.112
-0.021
No references provided

Details

README

molprop

Background

LOK (STK10) is involved in multiple signaling pathways, including the p38 mitogen-activated protein kinase (MAPK) pathway. research on STK10 as a therapeutic target was still in its early stages. Preclinical studies in cell lines and animal models might have been conducted to investigate the effects of STK10 inhibition on tumor growth and other cellular processes

SLK (STE20-like kinase) is a serine/threonine kinase that belongs to the STE20 family of kinases. It plays a role in various cellular processes, including cell cycle progression, cytoskeletal organization, and cell migration.

Benchmarking

SLK and STK10 are serine/threonine kinases whose major known function is activating the ERM (ezrin/radixin/moesin) proteins by phosphorylation on a conserved threonine residue near the C-terminus (moesin Thr558). Inhibition of STK10/SLK appears to primarily affect cell migration by suppressing p38 MAPK signaling and attenuating ERM protein activation. This potential therapeutic approach warrants further exploration for its effectiveness in the treatment of diseases characterized by abnormal cell migration, such as certain cancers.

The goal of this benchmark is to perform a multitask, which is to the best predictive model for

  • Dual inhibition on LOK and SLK
  • Optimization of the bioactivity % inhibition.
  • Discovery of potential hits in new chemical space.

Description of readout

  • Readouts: CLASS_LOK, CLASS_SLK
  • Bioassay readout: percentage of inhnibition.
  • Threshold: > 80
  • Optimization objective: postive label (1)
  • Number of data points: train: 508 test: 132

Data resource:

Train/test split

Given the benchmarking goal, a scaffold-based splitting approach was applied to ensure training and test sets contain distinct chemical structures while maintaining the diversity of scaffolds.

Distribution of the train/test in the chemical space image

Related links

The full curation and creation process is documented -> notebook

Related benchmarks

  • polaris/drewry_drewry_lok_slk_multitask_clf_v1

Note: It's recommanded to evaluate your methods agaisnt all the benchmarks related to this dataset.

pkis2-lok-slk-c-1 | Polaris