The constant evolution of the illicit drug market makes the identification of unknown compounds problematic. Obtaining certified reference materials for a broad array of new analogues can be difficult and cost prohibitive. Machine learning provides a...
Biomedicine & pharmacotherapy = Biomedecine & pharmacotherapie
Nov 27, 2020
The prevalence of cancer as a threat to human life, responsible for 9.6 million deaths worldwide in 2018, motivates the search for new anticancer agents. While many options are currently available for treatment, these are often expensive and impact t...
Subtype-selective drugs are of great therapeutic importance as they are expected to be more effective and with less side-effects. However, discovery of subtype selective inhibitors was hampered by the high similarity of the binding sites within subfa...
Predicting whether a chemical structure leads to a desired or adverse biological effect can have a significant impact for in silico drug discovery. In this study, we developed a deep learning model where compound structures are represented as graphs ...
Though promising, identifying synergistic combinations from a large pool of candidate drugs remains challenging for cancer treatment. Due to unclear mechanism and limited confirmed cases, only a few computational algorithms are able to predict drug s...
Small molecules with multitarget activity are capable of triggering polypharmacological effects and are of high interest in drug discovery. Compared to single-target compounds, promiscuity also affects drug distribution and pharmacodynamics and alter...
Biotechnology and applied biochemistry
Oct 11, 2020
The results of the traditional prediction method for the activity of aminoquinoline drugs are inaccurate, so the prediction method for the activity of aminoquinoline drugs based on the deep learning is designed. The molecular holographic distance vec...
While synthetic biology has revolutionized our approaches to medicine, agriculture, and energy, the design of completely novel biological circuit components beyond naturally-derived templates remains challenging due to poorly understood design rules....
Compounds with the ability to interact with multiple targets, also called promiscuous compounds, provide the basis for polypharmacological drug discovery. In recent years, a plethora of structural analogs with different promiscuity has been identifie...
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