This study computationally evaluates the molecular docking affinity of various perfluoroalkyl and polyfluoroalkyl substances (PFAs) towards blood proteins using a generative machine-learning algorithm, DiffDock, specialized in protein-ligand blind-do...
Journal of biomolecular structure & dynamics
Nov 8, 2023
Recent advances in hardware and software algorithms have led to the rise of data-driven approaches for designing therapeutic modalities. One of the major causes of human mortality is diabetes. Thus, there is a tremendous opportunity for research into...
Journal of chemical theory and computation
Nov 8, 2023
Flexible modeling of the protein-ligand complex structure is a fundamental challenge for in silico drug development. Recent studies have improved commonly used docking tools by incorporating extra-deep learning-based steps. However, such strategies l...
CONTEXT: With the wide application of deep learning in drug research and development, de novo molecular design methods based on recurrent neural network (RNN) have strong advantages in drug molecule generation. The RNN model can be used to learn the ...
The lymphocyte-specific protein tyrosine kinase (LCK) is a critical target in leukemia treatment. However, potential off-target interactions involving LCK can lead to unintended consequences. This underscores the importance of accurately predicting t...
Traditional Chinese medicine (TCM) possesses unique advantages in the management of blood glucose and lipids. However, there is still a significant gap in the exploration of its pharmacologically active components. Integrated strategies encompassing ...
ETHNOPHARMACOLOGICAL RELEVANCE: Nyctanthes arbor-tristis Linn. has been used by Ayruvedic physicians for the cure of different diseases including ulcers, gastric and inflammatory diseases.
Journal of biomolecular structure & dynamics
Oct 30, 2023
has a variety of compounds, and some of these compounds may have anti-inflammatory and antioxidant properties. In the present study, we identified the compounds in the leaf extract of through Gas Chromatography-Mass Spectrometry (GC-MS) analysis an...
ETHNOPHARMACOLOGICAL RELEVANCE: As a traditional Chinese medicine, Artemisia argyi has been used medicinally and eaten for more than 2000 years in China. It is widely reported in treating inflammatory diseases such as eczema, dermatitis, arthritis, a...
Journal of chemical theory and computation
Oct 26, 2023
Modern therapeutic development often involves several stages that are interconnected, and multiple iterations are usually required to bring a new drug to the market. Computational approaches have increasingly become an indispensable part of helping r...
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