… Rensi and Altman developed a method for computing the similarity of chemical transformations
using Tanimoto kernel embedded fingerprints and extended a fuzzy search capability to …

Bacteria in the human gut have the ability to activate, inactivate, and reactivate drugs with
both intended and unintended effects. For example, the drug digoxin is reduced to the inactive …

Dysregulated iron or Ca 2+ homeostasis has been reported in Parkinson's disease (PD)
models. Here, we discover a connection between these two metals at the mitochondria. …

Linear models offer a robust, flexible, and computationally efficient set of tools for modeling
quantitative structure–activity relationships (QSARs) but have been eclipsed in performance …

“Knowledge graphs” (KGs) have become a common approach for representing biomedical
knowledge. In a KG, multiple biomedical data sets can be linked together as a graph …

Background Clinical trials represent a significant risk in the commercialization of surgical
technologies. There is incentive for companies to mitigate their regulatory risk by targeting …

Genetic backgrounds and risk factors among individuals with Parkinson’s disease (PD) are
highly heterogenous, limiting our ability to effectively detect and treat PD. Discovering a …

Chemical information systems answer questions about chemistry to support decision-making
across the spectrum of investment, research, operations, and governance in industries as …

The most rapid path to discovering treatment options for the novel coronavirus SARS-CoV-2
is to find existing medications that are active against the virus. We have focused on …

Adverse drug reactions (ADRs) are a major concern for patients, clinicians, and regulatory
agencies. The discovery of serious ADRs leading to substantial morbidity and mortality has …