Comparative genomics is the comparison of genetic information within and across
organisms to understand the evolution, structure, and function of genes, proteins, and non …

Abstract The US Environmental Protection Agency's Endocrine Disruptor Screening
Program (EDSP) is tasked with assessing chemicals for their potential to perturb endocrine …

High-throughput screening (HTS) and computational technologies have emerged as
important tools for chemical hazard identification. The US Environmental Protection Agency …

Systemic inhibition of neuropathy target esterase (NTE) with certain organophosphorus (OP)
compounds produces OP compound-induced delayed neurotoxicity (OPIDN), a distal …

Antibodies and T cell receptors (TCRs) are the fundamental building blocks of adaptive
immunity. Repertoire-scale functionality derives from their epitope-binding properties, just as …

For the majority of developed adverse outcome pathways (AOPs), the taxonomic domain of
applicability (tDOA) is typically narrowly defined with a single or a handful of species …

This paper presents ExplainableFold (xFold), which is an Explainable AI framework for
protein structure prediction. Despite the success of AI-based methods such as AlphaFold …

Predictive toxicology is increasingly reliant on innovative computational methods to address
pressing questions in chemicals assessment. Of importance is the evaluation of contaminant …

To search for effective and selective inhibitors of carboxylesterase (CES), a series of 3-oxo-2-
tolylhydrazinylidene-4, 4, 4-trifluorobutanoates bearing higher or natural alcohol moieties …

Crystal structures exist for human, but not rodent, estrogen receptor-α ligand-binding domain
(ERα-LBD). Consequently, rodent studies involving binding of compounds to ERα-LBD are …