| chemical
structure |
2048 bit vector |
ECFP4 (Morgan)
fingerprints representing chemical structures |
distinctive
patterns of chemical bonding and arrangement |
(54) |
| physicochemical properties
(Mordred descriptors) |
1038 2-D descriptors |
properties such as lipophilicity, solubility, molecular weight,
ionizing potential, and so forth |
properties that are
associated with negative impacts on ion
channels in the heart |
(43) |
| MOA data set |
264 binary encoded MOAs
+551 known targets |
annotations for mechanism of action
and known targets based
on knowledge |
mechanism of action for drugs that inhibit
certain ion channels |
(31) |
| CELLSCAPE target prediction data set |
1893 predictions for 817 unique targets and concentration combinations
(0.1, 1, 10, and 100 μM) |
predicted protein
target for inhibition/antagonism; does not
consider the functionality; prediction is based on chemical structure;
updated algorithm from PIDGINv445
|
understanding how a drug interacts with various biological
targets (not just its primary target) can provide insights into potential
off-target effects |
(36,45) |
| Cell Painting |
1783 features |
morphological changes in U2OS cells by a chemical perturbation,
using a 5-channel fluorescence microscopy assay |
morphological
changes in cells that reflect basic biological
processes |
(26,55) |
| gene expression |
978 features |
transcriptomic
changes in response to chemicals using the L1000
assay |
upregulation or downregulation of genes associated
with cardiac
stress, apoptosis in cardiac cells, or ion channel function |
(21,27) |
| Gene Ontology |
4438 annotations |
Gene Ontology manual annotations
based on collective knowledge |
understanding the biological
processes, cellular components,
and molecular functions affected, e.g., related to cardiac function,
cardiac muscle tissue development, or ion homeostasis |
(21,28) |
| Cmax |
2 features |
the maximum total and unbound concentration of a drug in plasma |
High Cmax would indicate a high risk of cardiotoxicity |
(32) |
