QSAR-TID-100425 (Q6034646)
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OpenML dataset with id 3523
| Language | Label | Description | Also known as |
|---|---|---|---|
| default for all languages | No label defined |
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| English | QSAR-TID-100425 |
OpenML dataset with id 3523 |
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**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 \N**Source**: MetaQSAR project - September 2015 \N**Please cite**: \N\NThis dataset contains QSAR data (from ChEMBL version 17) showing activity values (unit is pseudo-pCI50) of several compounds on drug target TID: 100425, and it has 89 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.
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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
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November 2013
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6 October 2015
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MEDIAN_PXC50
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MOLECULE_CHEMBL_ID
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0
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0
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1,026
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89
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0
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0
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1,025
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1
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