Artificial Intelligence has advanced at an unprecedented pace, backing recent breakthroughs in natural language processing, speech recognition, and computer vision: domains where the data is euclidean in nature. More recently, considerable progress h...
Adverse side effects of drug-drug interactions induced by human cytochrome P450 (CYP450) inhibition is an important consideration in drug discovery. It is highly desirable to develop computational models that can predict the inhibitive effect of a co...
In this article, we propose the deep neural network Adversarial Threshold Neural Computer (ATNC). The ATNC model is intended for the de novo design of novel small-molecule organic structures. The model is based on generative adversarial network archi...
Convolutional neural networks (CNN) have been successfully used to handle three-dimensional data and are a natural match for data with spatial structure such as 3D molecular structures. However, a direct 3D representation of a molecule with atoms loc...
While tuberculosis (TB) disease was discovered more than a century ago, it has not been eradicated yet. Quite contrary, at present, TB constitutes one of the top 10 causes of death and has shown signs of increasing. To complement the conventional dia...
Machine learning methods have been applied to many data sets in pharmaceutical research for several decades. The relative ease and availability of fingerprint type molecular descriptors paired with Bayesian methods resulted in the widespread use of t...
Xenobiotic chemicals and their metabolites are mainly excreted out of our bodies by the urinary tract through the urine. Chemical-induced urinary tract toxicity is one of the main reasons that cause failure during drug development, and it is a common...
As a dangerous end point, respiratory toxicity can cause serious adverse health effects and even death. Meanwhile, it is a common and traditional issue in occupational and environmental protection. Pharmaceutical and chemical industries have a strong...
Blockade of human ether-à-go-go related gene (hERG) channel by compounds may lead to drug-induced QT prolongation, arrhythmia, and Torsades de Pointes (TdP), and therefore reliable prediction of hERG liability in the early stages of drug design is qu...
Increases in throughput and installed base of biomedical research equipment led to a massive accumulation of -omics data known to be highly variable, high-dimensional, and sourced from multiple often incompatible data platforms. While this data may b...