Physical chemistry chemical physics : PCCP
Oct 16, 2020
Deep learning based methods have been widely applied to predict various kinds of molecular properties in the pharmaceutical industry with increasingly more success. In this study, we propose two novel models for aqueous solubility predictions, based ...
Microbial natural products (NPs) are an important source of drugs, however, their structural diversity remains poorly understood. Here we used our recently reported MinHashed Atom Pair fingerprint with diameter of four bonds (MAP4), a fingerprint sui...
The rapid development of computational methods and the increasing volume of chemical and biological data have contributed to an immense growth in chemical research. This field of study is known as "chemoinformatics," which is a discipline that uses m...
A significant percentage of Duchenne muscular dystrophy (DMD) cases are caused by premature termination codon (PTC) mutations in the dystrophin gene, leading to the production of a truncated, non-functional dystrophin polypeptide. PTC-suppressing com...
Laboratory investigation; a journal of technical methods and pathology
Aug 10, 2020
As defined by the World Health Organization, an endocrine disruptor is an exogenous substance or mixture that alters function(s) of the endocrine system and consequently causes adverse health effects in an intact organism, its progeny, or (sub)popula...
Medical & biological engineering & computing
Jul 24, 2020
Biomedical data are complex and heterogeneous. An ample reliable quantity of data is important for understanding and exploring the domain. The work aims to integrate biomedical data from various heterogeneous sources like dictionaries or corpus and a...
PURPOSE: To advance fundamental biological and translational research with the bacterium Neisseria gonorrhoeae through the prediction of novel small molecule growth inhibitors via naïve Bayesian modeling methodology.
Ring systems in pharmaceuticals, agrochemicals, and dyes are ubiquitous chemical motifs. While the synthesis of common ring systems is well described and novel ring systems can be readily and computationally enumerated, the synthetic accessibility of...
Artificial intelligence (AI) is becoming established in drug discovery. For example, many in the industry are applying machine learning approaches to target discovery or to optimize compound synthesis. While our organization is certainly applying the...
Over the last few years more and more organ and idiosyncratic toxicities were linked to mitochondrial toxicity. Despite well-established assays, such as the seahorse and Glucose/Galactose assay, an in silico approach to mitochondrial toxicity is stil...
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