… by applying it to three different learning tasks: chemical properties prediction, toxicity prediction…
(32) For toxicity prediction, we chose Tox21, a public database measuring toxicity of 7831 …

… , mechanistically interpretable versus highly accurate models) … We then highlight selected
case studies in drug discovery and … learnable weights of a neural network model f θ , and make …

… conceptual models that provide mechanistic understanding. … to parameterize a neural network
model. Varnek and Baskin … while also providing a measure of toxicity and other off-target …

… been found in many studies to drive toxicity, with cationic NMs … However, focusing on
mechanistic aspects, the pathway-level … and mechanistic analyses will only grow in importance. …

… , based on those that are deemed be on the higher end of importance, this case study … tool
for developmental toxicity prioritization since it only addresses one key mechanism; however, …

… In this article, we review the mechanisms and clinical importance of statin toxicity and focus
… statins, although there appears to be no unifying mechanism. In addition, other more serious …

… In addition, this paper summarized the toxicity of degradation intermediates through
bioassays and Ecological Structure Activity Relationships (ECOSAR) program prediction and the …

… and immunity, as well as their roles in the accumulation of toxic AD proteinaceous … studies
that validate the disruption of immune-related pathways as an important mechanism of toxicity …

… , bioavailability and potential toxicity, leading to ecological risks. In … kinetics and interaction
mechanism between MPs and heavy … is an ideal model organism for developmental toxicity in …

… investigate this question, this study derives cost functions for the selected pipeline reassignment
methods. By applying geospatial hydrogen supply chain modeling, … of this study show a …