Network pharmacology prediction and molecular docking-based strategy to explore the potential mechanism of Huanglian Jiedu Decoction against sepsis

X Li, S Wei, S Niu, X Ma, H Li, M Jing, Y Zhao - Computers in biology and …, 2022 - Elsevier
Abstract Background Huanglian Jiedu Decoction (HLJDD) is a classical herbal formula with
potential efficacy in the treatment of sepsis. However, the main components and potential …

Artificial intelligence for drug discovery: Are we there yet?

C Hasselgren, TI Oprea - Annual Review of Pharmacology and …, 2024 - annualreviews.org
Drug discovery is adapting to novel technologies such as data science, informatics, and
artificial intelligence (AI) to accelerate effective treatment development while reducing costs …

[HTML][HTML] Towards the sustainable discovery and development of new antibiotics

M Miethke, M Pieroni, T Weber, M Brönstrup… - Nature Reviews …, 2021 - nature.com
An ever-increasing demand for novel antimicrobials to treat life-threatening infections
caused by the global spread of multidrug-resistant bacterial pathogens stands in stark …

Artificial intelligence in drug toxicity prediction: recent advances, challenges, and future perspectives

TTV Tran, A Surya Wibowo, H Tayara… - Journal of chemical …, 2023 - ACS Publications
Toxicity prediction is a critical step in the drug discovery process that helps identify and
prioritize compounds with the greatest potential for safe and effective use in humans, while …

Bioinformatics approaches to discovering food-derived bioactive peptides: Reviews and perspectives

Z Du, J Comer, Y Li - TrAC Trends in Analytical Chemistry, 2023 - Elsevier
Food-derived bioactive peptides (FBPs) are gaining interest due to their great potential in
agricultural byproduct valorization and high-activity peptide screening. The introduction of …

[HTML][HTML] Integration strategy of network pharmacology in Traditional Chinese Medicine: a narrative review

WU Jiashuo, F ZHANG, LI Zhuangzhuang… - Journal of Traditional …, 2022 - ncbi.nlm.nih.gov
Abstract Traditional Chinese Medicine (TCM) has been extensively used as a mainstay for
treating various pathologies. Combing the pharmacology and systems biology approaches …

Identification of potent inhibitors of NEK7 protein using a comprehensive computational approach

M Aziz, SA Ejaz, N Tamam, F Siddique, N Riaz… - Scientific reports, 2022 - nature.com
NIMA related Kinases (NEK7) plays an important role in spindle assembly and mitotic
division of the cell. Over expression of NEK7 leads to the progression of different cancers …

Comprehensive evaluation of deep and graph learning on drug–drug interactions prediction

X Lin, L Dai, Y Zhou, ZG Yu, W Zhang… - Briefings in …, 2023 - academic.oup.com
Recent advances and achievements of artificial intelligence (AI) as well as deep and graph
learning models have established their usefulness in biomedical applications, especially in …

Evaluation of free online ADMET tools for academic or small biotech environments

J Dulsat, B López-Nieto, R Estrada-Tejedor, JI Borrell - Molecules, 2023 - mdpi.com
For a new molecular entity (NME) to become a drug, it is not only essential to have the right
biological activity also be safe and efficient, but it is also required to have a favorable …

[HTML][HTML] Artificial intelligence in pharmaceutical sciences

M Lu, J Yin, Q Zhu, G Lin, M Mou, F Liu, Z Pan, N You… - Engineering, 2023 - Elsevier
Drug discovery and development affects various aspects of human health and dramatically
impacts the pharmaceutical market. However, investments in a new drug often go …