Machine learning in drug discovery: a review

S Dara, S Dhamercherla, SS Jadav, CHM Babu… - Artificial intelligence …, 2022 - Springer
This review provides the feasible literature on drug discovery through ML tools and
techniques that are enforced in every phase of drug development to accelerate the research …

Artificial intelligence and machine learning technology driven modern drug discovery and development

C Sarkar, B Das, VS Rawat, JB Wahlang… - International Journal of …, 2023 - mdpi.com
The discovery and advances of medicines may be considered as the ultimate relevant
translational science effort that adds to human invulnerability and happiness. But advancing …

Artificial intelligence in virtual screening: Models versus experiments

NA Murugan, GR Priya, GN Sastry, S Markidis - Drug Discovery Today, 2022 - Elsevier
A typical drug discovery project involves identifying active compounds with significant
binding potential for selected disease-specific targets. Experimental high-throughput …

Artificial intelligence in drug design

F Zhong, J Xing, X Li, X Liu, Z Fu, Z Xiong, D Lu… - Science China Life …, 2018 - Springer
Thanks to the fast improvement of the computing power and the rapid development of the
computational chemistry and biology, the computer-aided drug design techniques have …

Machine learning approaches for elucidating the biological effects of natural products

R Zhang, X Li, X Zhang, H Qin, W Xiao - Natural Product Reports, 2021 - pubs.rsc.org
Covering: 2000 to 2020 Machine learning (ML) is an efficient tool for the prediction of
bioactivity and the study of structure–activity relationships. Over the past decade, an …

Artificial intelligence (AI) in drugs and pharmaceuticals

A Sahu, J Mishra, N Kushwaha - Combinatorial chemistry & high …, 2022 - benthamdirect.com
The advancement of computing and technology has invaded all the dimensions of science.
Artificial intelligence (AI) is one core branch of Computer Science, which has percolated to …

[HTML][HTML] Cytoplasmic DNA sensing by KU complex in aged CD4+ T cell potentiates T cell activation and aging-related autoimmune inflammation

Y Wang, Z Fu, X Li, Y Liang, S Pei, S Hao, Q Zhu, T Yu… - Immunity, 2021 - cell.com
Aging is associated with DNA accumulation and increased homeostatic proliferation of
circulating T cells. Although these attributes are associated with aging-related autoimmunity …

Discovery of novel inhibitors of BRD4 for treating prostate cancer: a comprehensive case study for considering water networks in virtual screening and drug design

H Zhong, X Wang, S Chen, Z Wang… - Journal of Medicinal …, 2023 - ACS Publications
Androgen receptor (AR) is the primary target for treating prostate cancer (PCa), which
inevitably progresses due to drug-resistant mutations. Bromodomain-containing protein 4 …

[HTML][HTML] Design, synthesis, and biological evaluation of quinazolin-4 (3H)-one derivatives co-targeting poly (ADP-ribose) polymerase-1 and bromodomain containing …

X Chang, D Sun, D Shi, G Wang, Y Chen… - … Pharmaceutica Sinica B, 2021 - Elsevier
This study was aimed to design the first dual-target small-molecule inhibitor co-targeting
poly (ADP-ribose) polymerase-1 (PARP1) and bromodomain containing protein 4 (BRD4) …

Computer-aided drug design in epigenetics

W Lu, R Zhang, H Jiang, H Zhang, C Luo - Frontiers in chemistry, 2018 - frontiersin.org
Epigenetic dysfunction has been widely implicated in several diseases especially cancers
thus highlights the therapeutic potential for chemical interventions in this field. With rapid …