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 …

Artificial intelligence in drug discovery and development

KK Mak, YH Wong, MR Pichika - Drug discovery and evaluation: safety …, 2024 - Springer
This chapter comprehensively explores the pivotal role of artificial intelligence (AI) in drug
discovery and development, encapsulating its potentials, methodologies, real-world …

[HTML][HTML] Machine learning for small molecule drug discovery in academia and industry

A Volkamer, S Riniker, E Nittinger, J Lanini… - Artificial Intelligence in …, 2023 - Elsevier
Academic and pharmaceutical industry research are both key for progresses in the field of
molecular machine learning. Despite common open research questions and long-term …

Artificial intelligence in pharmacology research and practice

M van der Lee, JJ Swen - Clinical and Translational Science, 2023 - Wiley Online Library
In recent years, the use of artificial intelligence (AI) in health care has risen steadily,
including a wide range of applications in the field of pharmacology. AI is now used …

Tartarus: A benchmarking platform for realistic and practical inverse molecular design

AK Nigam, R Pollice, G Tom, K Jorner… - Advances in …, 2023 - proceedings.neurips.cc
The efficient exploration of chemical space to design molecules with intended properties
enables the accelerated discovery of drugs, materials, and catalysts, and is one of the most …

Artificial intelligence in small molecule drug discovery from 2018 to 2023: Does it really work?

Q Lv, F Zhou, X Liu, L Zhi - Bioorganic Chemistry, 2023 - Elsevier
Utilizing artificial intelligence (AI) in drug design represents an advanced approach for
identifying targets and developing new drugs. Integrating AI techniques significantly reduces …

Recent advances of artificial intelligence applications in interstitial lung diseases

KP Exarchos, G Gkrepi, K Kostikas, A Gogali - Diagnostics, 2023 - mdpi.com
Interstitial lung diseases (ILDs) comprise a rather heterogeneous group of diseases varying
in pathophysiology, presentation, epidemiology, diagnosis, treatment and prognosis. Even …

Computational insights into the cross-talk between medin and Aβ: implications for age-related vascular risk factors in Alzheimer's disease

F Huang, X Fan, Y Wang, Y Zou, J Lian… - Briefings in …, 2024 - academic.oup.com
The aggregation of medin forming aortic medial amyloid is linked to arterial wall
degeneration and cerebrovascular dysfunction. Elevated levels of arteriolar medin are …

Explainability and white box in drug discovery

KK Kırboğa, S Abbasi… - Chemical Biology & Drug …, 2023 - Wiley Online Library
Recently, artificial intelligence (AI) techniques have been increasingly used to overcome the
challenges in drug discovery. Although traditional AI techniques generally have high …

Can We Quickly Learn to “Translate” Bioactive Molecules with Transformer Models?

EP Tysinger, BK Rai, AV Sinitskiy - Journal of Chemical …, 2023 - ACS Publications
Meaningful exploration of the chemical space of druglike molecules in drug design is a
highly challenging task due to a combinatorial explosion of possible modifications of …