QSAR-TID-10930
OpenML3230MaRDI QIDQ6034359FDOQ6034359RO-CrateQ6034359
OpenML dataset with id 3230
Dr Jeremy Besnard, Dr Ivan Olier, Dr Noureddin Sadawi, Dr Larisa Soldatova, Dr Crina Grosan, Prof Ross King, Dr Richard Bickerton, Prof Andrew Hopkins and Dr Willem van Hoorn
Full work available at URL: https://api.openml.org/data/v1/download/1675028/QSAR-TID-10930.sparse_arff
Upload date: 6 October 2015
Dataset Characteristics
Number of classes: 0
Number of features: 1,026 (numeric: 1,025, symbolic: 1 and in total binary: 0 )
Number of instances: 560
Number of instances with missing values: 0
Number of missing values: 0
Author: Dr Ivan Olier, Dr Jeremy Besnard, Dr Noureddin Sadawi, Dr Larisa Soldatova, Dr Crina Grosan, Prof Ross King, Dr Richard Bickerton, Prof Andrew Hopkins and Dr Willem van Hoorn Source: MetaQSAR project - September 2015 Please cite:
This dataset contains QSAR data (from ChEMBL version 17) showing activity values (unit is pseudo-pCI50) of several compounds on drug target TID: 10930, and it has 560 rows and 1026 features (including IDs and class feature: MOLECULE_CHEMBL_ID and MEDIAN_PXC50). The features represent FCFP 1024bit Molecular Fingerprints which were generated from SMILES strings. They were obtained using the Pipeline Pilot program, Dassault Systèmes BIOVIA. Generating Fingerprints does not usually require missing value imputation as all bits are generated.
ROCrate
What is a RO-Crate?
A RO-Crate is a standardized research object package used to bundle data together with rich machine-readable metadata. Each RO-Crate contains:
- the files belonging to the dataset (e.g. CSVs, images, code, documentation)
- a ro-crate-metadata.json file describing the content, provenance, and context
- persistent identifiers and references to related research objects (e.g. software, publications)
This ensures that the dataset can be easily reused, cited, validated, and interpreted in a reproducible manner. More information can be found here.
Download
You can download a RO-Crate for this dataset here: Download RO-Crate
HINT: The RO-Crate is created dynamically, so it could take up to 30 seconds until the downloads starts.
This page was built for dataset: QSAR-TID-10930
