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| <div class="container"> | ||
| <div class="inner-container"> | ||
| <h1> | ||
| Data Availability | ||
| </h1> | ||
|
|
||
| <p style="text-align: justify;"> | ||
| Along with the predictions, we provide open access to the data underlying the prediction models. The experimental data associated with | ||
| all compounds that could be made public have been deposited into the PubChem database as bioassay records that are open for public access. | ||
| Links to the bioassay records and downloadable data files are provided below. Further details on the datasets are provided | ||
| in individual model pages. | ||
| </p> | ||
|
|
||
| <div class="table-container"> | ||
| <div class="table-responsive-container"> | ||
| <table class="mat-table more-padding"> | ||
| <thead> | ||
| <tr class="mat-header-row"> | ||
| <th class="mat-header-cell center"> | ||
| ADME Endpoint | ||
| </th> | ||
| <th class="mat-header-cell center"> | ||
| Training Data<sup>a</sup> | ||
| </th> | ||
| <th class="mat-header-cell center"> | ||
| Public Data<sup>b</sup> | ||
| </th> | ||
| <th class="mat-header-cell center"> | ||
| PubChem Bioassay | ||
| </th> | ||
| <th class="mat-header-cell center"> | ||
| Data File | ||
| </th> | ||
| </tr> | ||
| </thead> | ||
| <tbody> | ||
| <tr class="mat-row"> | ||
| <td class="mat-cell center"> | ||
| RLM Stability | ||
| </td> | ||
| <td class="mat-cell center"> | ||
| 22,016 | ||
| </td> | ||
| <td class="mat-cell center"> | ||
| 2,525 | ||
| </td> | ||
| <td class="mat-cell center"> | ||
| <a | ||
| href="https://pubchem.ncbi.nlm.nih.gov/bioassay/1508591" target="_blank" admeTrackLinkEvent evLabel="rlm pubchem">AID | ||
| 1508591</a> | ||
| </td> | ||
| <td class="mat-cell center"> | ||
| <a [href]="rlm_DownloadHref" target="_blank"><img class="img-icon" [src]="downloadIcon"></a> | ||
| </td> | ||
| </tr> | ||
| <tr class="mat-row"> | ||
| <td class="mat-cell center"> | ||
| PAMPA pH 5 | ||
| </td> | ||
| <td class="mat-cell center"> | ||
| 5,227 | ||
| </td> | ||
| <td class="mat-cell center"> | ||
| 486 | ||
| </td> | ||
| <td class="mat-cell center"> | ||
| <a | ||
| href="https://pubchem.ncbi.nlm.nih.gov/bioassay/1645871" target="_blank" admeTrackLinkEvent evLabel="pampa 50 pubchem">AID | ||
| 1645871</a> | ||
| </td> | ||
| <td class="mat-cell center"> | ||
| <a [href]="pampa50_DownloadHref" target="_blank"><img class="img-icon" [src]="downloadIcon"></a> | ||
| </td> | ||
| </tr> | ||
| <tr class="mat-row"> | ||
| <td class="mat-cell center"> | ||
| PAMPA pH 7.4 | ||
| </td> | ||
| <td class="mat-cell center"> | ||
| 16,624 | ||
| </td> | ||
| <td class="mat-cell center"> | ||
| 2,528 | ||
| </td> | ||
| <td class="mat-cell center"> | ||
| <a | ||
| href="https://pubchem.ncbi.nlm.nih.gov/bioassay/1508612" target="_blank" admeTrackLinkEvent evLabel="pampa 74 pubchem">AID | ||
| 1508612</a> | ||
| </td> | ||
| <td class="mat-cell center"> | ||
| <a [href]="pampa74_DownloadHref" target="_blank"><img class="img-icon" [src]="downloadIcon"></a> | ||
| </td> | ||
| </tr> | ||
| <tr class="mat-row"> | ||
| <td class="mat-cell center"> | ||
| Solubility | ||
| </td> | ||
| <td class="mat-cell center"> | ||
| 22,209 | ||
| </td> | ||
| <td class="mat-cell center"> | ||
| 2,529 | ||
| </td> | ||
| <td class="mat-cell center"> | ||
| <a | ||
| href="https://pubchem.ncbi.nlm.nih.gov/bioassay/1645848" target="_blank" admeTrackLinkEvent evLabel="sol pubchem">AID | ||
| 1645848</a> | ||
| </td> | ||
| <td class="mat-cell center"> | ||
| <a [href]="sol_DownloadHref" target="_blank"><img class="img-icon" [src]="downloadIcon"></a> | ||
| </td> | ||
| </tr> | ||
| <tr class="mat-row"> | ||
| <td class="mat-cell center"> | ||
| HLC Stability | ||
| </td> | ||
| <td class="mat-cell center"> | ||
| 1,214 | ||
| </td> | ||
| <td class="mat-cell center"> | ||
| 189 | ||
| </td> | ||
| <td class="mat-cell center"> | ||
| <a | ||
| href="https://pubchem.ncbi.nlm.nih.gov/bioassay/1508603" target="_blank" admeTrackLinkEvent evLabel="hlc pubchem">AID | ||
| 1508603</a> | ||
| </td> | ||
| <td class="mat-cell center"> | ||
| <a [href]="hlc_DownloadHref" target="_blank"><img class="img-icon" [src]="downloadIcon"></a> | ||
| </td> | ||
| </tr> | ||
| <tr class="mat-row"> | ||
| <td class="mat-cell center"> | ||
| CYP2D6 | ||
| </td> | ||
| <td class="mat-cell center"> | ||
| 5,094 | ||
| </td> | ||
| <td class="mat-cell center"> | ||
| 5,094 | ||
| </td> | ||
| <td class="mat-cell center"> | ||
| <a | ||
| href="https://pubchem.ncbi.nlm.nih.gov/bioassay/1645840" target="_blank" admeTrackLinkEvent evLabel="cyp2d6 pubchem">AID | ||
| 1645840</a> | ||
| </td> | ||
| <td class="mat-cell center"> | ||
| <a [href]="cyp2d6_DownloadHref" target="_blank"><img class="img-icon" [src]="downloadIcon"></a> | ||
| </td> | ||
| </tr> | ||
| <tr class="mat-row"> | ||
| <td class="mat-cell center"> | ||
| CYP3A4 | ||
| </td> | ||
| <td class="mat-cell center"> | ||
| 5,094 | ||
| </td> | ||
| <td class="mat-cell center"> | ||
| 5,094 | ||
| </td> | ||
| <td class="mat-cell center"> | ||
| <a | ||
| href="https://pubchem.ncbi.nlm.nih.gov/bioassay/1645841" target="_blank" admeTrackLinkEvent evLabel="cyp3a4 pubchem">AID | ||
| 1645841</a> | ||
| </td> | ||
| <td class="mat-cell center"> | ||
| <a [href]="cyp3a4_DownloadHref" target="_blank"><img class="img-icon" [src]="downloadIcon"></a><br> | ||
| </td> | ||
| </tr> | ||
| <tr class="mat-row"> | ||
| <td class="mat-cell center"> | ||
| CYP2C9 | ||
| </td> | ||
| <td class="mat-cell center"> | ||
| 5,094 | ||
| </td> | ||
| <td class="mat-cell center"> | ||
| 5,094 | ||
| </td> | ||
| <td class="mat-cell center"> | ||
| <a | ||
| href="https://pubchem.ncbi.nlm.nih.gov/bioassay/1645842" target="_blank" admeTrackLinkEvent evLabel="cyp2c9 pubchem">AID | ||
| 1645842</a> | ||
| </td> | ||
| <td class="mat-cell center"> | ||
| <a [href]="cyp2c9_DownloadHref" target="_blank"><img class="img-icon" [src]="downloadIcon"></a> | ||
| </td> | ||
| </tr> | ||
| </tbody> | ||
| </table> | ||
| <p class="footer-line"><sup>a</sup> <i>Total number of compounds present in the training dataset.</i><br> | ||
| <sup>b</sup> <i>Total number of compounds present in the publicly available dataset.</i> | ||
| </p> | ||
| </div> | ||
| </div> | ||
| </div> | ||
| </div> |
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