Chemically unstable natural products are prone to show their reactivity in the procedures of extraction, purification, or identification and turn into contaminants as so-called "artifacts". However, identification of artifacts requires considerable i...
The journal of physical chemistry letters
Oct 26, 2020
Chemical similarity-based approaches employed to repurpose or develop new treatments for emerging diseases, such as COVID-19, correlates molecular structure-based descriptors of drugs with those of a physiological counterpart or clinical phenotype. W...
The journal of physical chemistry letters
Aug 14, 2020
The current pandemic demands a search for therapeutic agents against the novel coronavirus SARS-CoV-2. Here, we present an efficient computational strategy that combines machine learning (ML)-based models and high-fidelity ensemble docking studies to...
Proceedings of the National Academy of Sciences of the United States of America
Jul 15, 2020
With the recent explosion in the size of libraries available for screening, virtual screening is positioned to assume a more prominent role in early drug discovery's search for active chemical matter. In typical virtual screens, however, only about 1...
Drug-induced transformations in disease characteristics at the cellular and molecular level offers the opportunity to predict and evaluate the efficacy of pharmaceutical ingredients whilst enabling the optimal design of new and improved drugs with en...
Baricitinib is an oral Janus kinase (JAK)1/JAK2 inhibitor approved for the treatment of rheumatoid arthritis (RA) that was independently predicted, using artificial intelligence (AI) algorithms, to be useful for COVID-19 infection via proposed anti-c...
The emergence of New Delhi metal beta-lactamase (NDM-1)-producing bacteria and their worldwide spread pose great challenges for the treatment of drug-resistant bacterial infections. These bacteria can hydrolyze most β-lactam antibacterials. Unfortuna...
Interdisciplinary sciences, computational life sciences
Jun 1, 2020
A novel coronavirus, called 2019-nCoV, was recently found in Wuhan, Hubei Province of China, and now is spreading across China and other parts of the world. Although there are some drugs to treat 2019-nCoV, there is no proper scientific evidence abou...
Hallucinogens induce the head-twitch response (HTR), a rapid reciprocal head movement, in mice. Although head twitches are usually identified by direct observation, they can also be assessed using a head-mounted magnet and a magnetometer. Procedures ...
Monolayers of cancer-derived cell lines are widely used in the modelling of the gastrointestinal (GI) absorption of drugs and in oral drug development. However, they do not generally predict drug absorption in vivo. Here, we report a robotically hand...