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 …

Therapeutics data commons: Machine learning datasets and tasks for drug discovery and development

K Huang, T Fu, W Gao, Y Zhao, Y Roohani… - arXiv preprint arXiv …, 2021 - arxiv.org
Therapeutics machine learning is an emerging field with incredible opportunities for
innovatiaon and impact. However, advancement in this field requires formulation of …

Concepts of artificial intelligence for computer-assisted drug discovery

X Yang, Y Wang, R Byrne, G Schneider… - Chemical …, 2019 - ACS Publications
Artificial intelligence (AI), and, in particular, deep learning as a subcategory of AI, provides
opportunities for the discovery and development of innovative drugs. Various machine …

Application of variational graph encoders as an effective generalist algorithm in computer-aided drug design

HYI Lam, R Pincket, H Han, XE Ong, Z Wang… - Nature Machine …, 2023 - nature.com
Although there has been considerable progress in molecular property prediction in
computer-aided drug design, there is a critical need to have fast and accurate models. Many …

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 …

In silico ADME-Tox modeling: progress and prospects

S Alqahtani - Expert opinion on drug metabolism & toxicology, 2017 - Taylor & Francis
Introduction: Although significant progress has been made in high-throughput screening of
absorption, distribution, metabolism and excretion, and toxicity (ADME-Tox) properties in …

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 …

Recent applications of machine learning in medicinal chemistry

J Panteleev, H Gao, L Jia - Bioorganic & medicinal chemistry letters, 2018 - Elsevier
In recent decades, artificial intelligence and machine learning have played a significant role
in increasing the efficiency of processes across a wide spectrum of industries. When it …

Improving the accuracy of predicted human pharmacokinetics: lessons learned from the AstraZeneca drug pipeline over two decades

M Davies, RDO Jones, K Grime… - Trends in …, 2020 - cell.com
During drug discovery and prior to the first human dose of a novel candidate drug, the
pharmacokinetic (PK) behavior of the drug in humans is predicted from preclinical data. This …