[HTML][HTML] Revolutionizing medicinal chemistry: the application of artificial intelligence (AI) in early drug discovery

R Han, H Yoon, G Kim, H Lee, Y Lee - Pharmaceuticals, 2023‏ - mdpi.com
Artificial intelligence (AI) has permeated various sectors, including the pharmaceutical
industry and research, where it has been utilized to efficiently identify new chemical entities …

[HTML][HTML] Advances in Artificial Intelligence (AI)-assisted approaches in drug screening

S Singh, H Gupta, P Sharma, S Sahi - Artificial Intelligence Chemistry, 2024‏ - Elsevier
Artificial intelligence (AI) is revolutionizing the current process of drug design and
development, addressing the challenges encountered in its various stages. By utilizing AI …

Deep learning tools to accelerate antibiotic discovery

A Cesaro, M Bagheri, M Torres, F Wan… - Expert opinion on …, 2023‏ - Taylor & Francis
Introduction As machine learning (ML) and artificial intelligence (AI) expand to many
segments of our society, they are increasingly being used for drug discovery. Recent deep …

Discovery of multitarget inhibitors against insect chitinolytic enzymes via machine learning-based virtual screening

Y Ding, S Chen, H Liu, T Liu… - Journal of Agricultural and …, 2023‏ - ACS Publications
Multitarget inhibitors of insect chitinolytic enzymes are promising sources of green
insecticides. Machine learning (ML) is an emerging virtual screening method that can …

Tidal: topology-inferred drug addiction learning

Z Zhu, B Dou, Y Cao, J Jiang, Y Zhu… - Journal of chemical …, 2023‏ - ACS Publications
Drug addiction is a global public health crisis, and the design of antiaddiction drugs remains
a major challenge due to intricate mechanisms. Since experimental drug screening and …

Artificial Intelligence Agents for Materials Sciences

ON Oliveira Jr, L Christino, MCF Oliveira… - Journal of Chemical …, 2023‏ - ACS Publications
The artificial intelligence (AI) tools based on large-language models may serve as a
demonstration that we are reaching a groundbreaking new paradigm in which machines …

From NMR to AI: designing a novel chemical representation to enhance machine learning predictions of physicochemical properties

A Leniak, W Pietrus, R Kurczab - Journal of Chemical Information …, 2024‏ - ACS Publications
A novel approach to the utilization of nuclear magnetic resonance (NMR) spectroscopy data
in the prediction of logD through machine learning algorithms is shown. In the analysis, a …

[HTML][HTML] Artificial intelligence for drug repurposing against infectious diseases

A Singh - Artificial Intelligence Chemistry, 2024‏ - Elsevier
Traditional drug discovery struggles to keep pace with the ever-evolving threat of infectious
diseases. New viruses and antibiotic-resistant bacteria, all demand rapid solutions. Artificial …

Proteome-informed machine learning studies of cocaine addiction

K Gao, D Chen, AJ Robison… - The journal of physical …, 2021‏ - ACS Publications
No anti-cocaine addiction drugs have been approved by the Food and Drug Administration
despite decades of effort. The main challenge is the intricate molecular mechanisms of …

[HTML][HTML] Mind the gap—deciphering GPCR pharmacology using 3D pharmacophores and artificial intelligence

T Noonan, K Denzinger, V Talagayev, Y Chen, K Puls… - Pharmaceuticals, 2022‏ - mdpi.com
G protein-coupled receptors (GPCRs) are amongst the most pharmaceutically relevant and
well-studied protein targets, yet unanswered questions in the field leave significant gaps in …