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ASAP Discovery x OpenADMET CompetitionTake part in the first prospective benchmark on Polaris.

Dataset

asap-discovery/antiviral-admet-2025-sample

Sample dataset for the ASAP Discovery x OpenADMET ADMET challenge. Represents a portion of the training data.

Created on: December 03, 2024Number of datapoints: 38
Public
V2

Status

Uncertified

This artifact has not been certified by approved reviewers. It may contain issues related to data quality.

Learn more here.

Tags

ADMET
Mpro
SARS-CoV-2
MERS-CoV

Modalities

MOLECULE

Related benchmarks

No related benchmarks yet.

You're looking at a v2.0 dataset!

Our goal at Polaris is to build a universal format for ML-ready datasets in drug discovery. With our V2 implementation, we're drastically improving scalability, but there's still work to be done!

Details

README

ADMET challenge (Sample Dataset)

This dataset is made available as part of the ASAP Discovery x OpenADMET competition. It's a small portion of the training data, made available already to let teams prepare data loaders and other utilities.

Structure

This dataset has the following columns:

ColumnUnitDtypeDescription
Molecule NamestrInternal identifier at ASAP Discovery for this molecule
CXSMILESstrText representation of the 2D molecular structure
MLMuL/min/mgfloatMLM assay readouts for stability
HLMuL/min/mgfloatHLM assay readouts for stability
KSOLuMfloatKSOL assay readouts for solubility
LogDfloatLogD calculation
MDR1-MDCKII10^-6 cm/sfloatMDR1-MDCKII assay readouts for permeability

For the challenge, we will provide all these columns for the train set. At test time, we will only provide the CXSMILES.

📦 Raw data package

We've sacrificed the completeness of the scientific data to improve ease of use. However, for those that are interested, you can also access the raw data package that this dataset has been created from here.