Datasets:
haneulpark
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Update README.md
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README.md
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size_categories:
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- 10K<n<100K
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dataset_summary: >-
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AggregatorAdvisor identifies molecules that are known to aggregate or may aggregate in biochemical assays.
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The approach is based on the chemical similarity to known aggregators, and physical properties.
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The train and test datasets were created after sanitizing and splitting the original dataset in the paper below.
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In the default affinity range of 100 nM to 10 μM, if calculated LogP > 3 and Tc ≥ 85%, the user is informed that this compound should be investigated as an aggregator.
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If either calculated LogP > 3 or Tc > 85%, the user is warned that one of these two contributing criteria are in effect and that controls should be run.
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If neither of these is true, this is reported, and the user is counseled that controls are always advised.
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citation: >-
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@article
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{Irwin2015, title = {An Aggregation Advisor for Ligand Discovery},
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size_categories:
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- 10K<n<100K
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dataset_summary: >-
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12 |
+
AggregatorAdvisor identifies molecules that are known to aggregate or may aggregate in biochemical assays based on the chemical similarity to known aggregators, and physical properties.
|
|
|
|
|
13 |
In the default affinity range of 100 nM to 10 μM, if calculated LogP > 3 and Tc ≥ 85%, the user is informed that this compound should be investigated as an aggregator.
|
14 |
If either calculated LogP > 3 or Tc > 85%, the user is warned that one of these two contributing criteria are in effect and that controls should be run.
|
15 |
If neither of these is true, this is reported, and the user is counseled that controls are always advised.
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16 |
+
The train and test datasets were created after sanitizing and splitting the original dataset in the paper below.
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citation: >-
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@article
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{Irwin2015, title = {An Aggregation Advisor for Ligand Discovery},
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