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Table 2 Cyclooxygenase inhibition dataset ("Results and discussion" section, case study 2)

From: Chemically Aware Model Builder (camb): an R package for property and bioactivity modelling of small molecules

UniProt ID

Isoenzyme

Organism

Number of datapoints

P23219

1

Homo sapiens

1,346

O62664

1

Box taurus

48

P22437

1

Mus musculus

50

O97554

1

Oryctolagus cuniculus

11

P05979

1

Ovis aries

442

Q63921

1

Rattus norvegicus

23

P35354

2

Homo sapiens

2,311

O62698

2

Bos taurus

21

Q05769

2

Mus musculus

305

P79208

2

Ovis aries

341

P35355

2

Rattus norvegicus

39

  1. We extracted the bioactivity data for 11 mammalian cyclooxygenases from ChEMBL 16 [2]. The final bioactivity selection comprised 3,228 distinct compounds.
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