Applications of artificial intelligence to drug design and discovery in the big data era: a comprehensive review

N Tripathi, MK Goshisht, SK Sahu, C Arora - Molecular Diversity, 2021 - Springer
Artificial intelligence (AI) renders cutting-edge applications in diverse sectors of society. Due
to substantial progress in high-performance computing, the development of superior …

A focus on harnessing big data and artificial intelligence: revolutionizing drug discovery from traditional Chinese medicine sources

M Li, J Zhang - Chemical Science, 2023 - pubs.rsc.org
The advent of big data-driven artificial intelligence (AI) modeling has profoundly impacted
the realm of drug discovery. Chen et al.(Q. Lv et al., Chem. Sci., 2023, https://doi …

Attention is all you need: utilizing attention in AI-enabled drug discovery

Y Zhang, C Liu, M Liu, T Liu, H Lin… - Briefings in …, 2024 - academic.oup.com
Recently, attention mechanism and derived models have gained significant traction in drug
development due to their outstanding performance and interpretability in handling complex …

[HTML][HTML] Augmenting DMTA using predictive AI modelling at AstraZeneca

G Marco, E Evertsson, DJ Riley, C Tyrchan… - Drug Discovery …, 2024 - Elsevier
Abstract Design-Make-Test-Analyse (DMTA) is the discovery cycle through which molecules
are designed, synthesised, and assayed to produce data that in turn are analysed to inform …

Application of artificial intelligence in drug design: A review

S Singh, N Kaur, A Gehlot - Computers in Biology and Medicine, 2024 - Elsevier
Artificial intelligence (AI) is a field of computer science that involves acquiring information,
developing rule bases, and mimicking human behaviour. The fundamental concept behind …

Molshap: Interpreting quantitative structure–activity relationships using shapley values of r-groups

T Tian, S Li, M Fang, D Zhao, J Zeng - Journal of Chemical …, 2023 - ACS Publications
Optimizing the activities and properties of lead compounds is an essential step in the drug
discovery process. Despite recent advances in machine learning-aided drug discovery, most …

Chemists: AI is here; unite to get the benefits

EJ Griffen, AG Dossetter, AG Leach - Journal of Medicinal …, 2020 - ACS Publications
The latest developments in artificial intelligence (AI) have arrived into an existing state of
creative tension between computational and medicinal chemists. At their most productive …

Application of artificial intelligence and machine learning in drug discovery

RR Gupta - Artificial Intelligence in Drug Design, 2022 - Springer
Abstract Machine Learning (ML) and Deep Learning (DL) are two subclasses of Artificial
Intelligence (AI), that, in this day and age of big data provides significant opportunities to …

Does your model weigh the same as a duck?

AN Jain, AE Cleves - Journal of computer-aided molecular design, 2012 - Springer
Computer-aided drug design is a mature field by some measures, and it has produced
notable successes that underpin the study of interactions between small molecules and …

Toward Unified AI Drug Discovery with Multimodal Knowledge

Y Luo, XY Liu, K Yang, K Huang, M Hong… - Health Data …, 2024 - spj.science.org
Background: In real-world drug discovery, human experts typically grasp molecular
knowledge of drugs and proteins from multimodal sources including molecular structures …