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 …

The power of generative ai: A review of requirements, models, input–output formats, evaluation metrics, and challenges

A Bandi, PVSR Adapa, YEVPK Kuchi - Future Internet, 2023 - mdpi.com
Generative artificial intelligence (AI) has emerged as a powerful technology with numerous
applications in various domains. There is a need to identify the requirements and evaluation …

[HTML][HTML] Generative AI in medical practice: in-depth exploration of privacy and security challenges

Y Chen, P Esmaeilzadeh - Journal of Medical Internet Research, 2024 - jmir.org
As advances in artificial intelligence (AI) continue to transform and revolutionize the field of
medicine, understanding the potential uses of generative AI in health care becomes …

Diffbp: Generative diffusion of 3d molecules for target protein binding

H Lin, Y Huang, O Zhang, S Ma, M Liu, X Li, L Wu… - Chemical …, 2025 - pubs.rsc.org
Generating molecules that bind to specific proteins is an important but challenging task in
drug discovery. Most previous works typically generate atoms autoregressively, with element …

Generative artificial intelligence: a systematic review and applications

SS Sengar, AB Hasan, S Kumar, F Carroll - Multimedia Tools and …, 2024 - Springer
In recent years, the study of artificial intelligence (AI) has undergone a paradigm shift. This
has been propelled by the groundbreaking capabilities of generative models both in …

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 …

Generative AI for designing and validating easily synthesizable and structurally novel antibiotics

K Swanson, G Liu, DB Catacutan, A Arnold… - Nature Machine …, 2024 - nature.com
The rise of pan-resistant bacteria is creating an urgent need for structurally novel antibiotics.
Artificial intelligence methods can discover new antibiotics, but existing methods have …

Comprehensive evaluation of deep and graph learning on drug–drug interactions prediction

X Lin, L Dai, Y Zhou, ZG Yu, W Zhang… - Briefings in …, 2023 - academic.oup.com
Recent advances and achievements of artificial intelligence (AI) as well as deep and graph
learning models have established their usefulness in biomedical applications, especially in …

Geometric deep learning for drug discovery

M Liu, C Li, R Chen, D Cao, X Zeng - Expert Systems with Applications, 2024 - Elsevier
Drug discovery is a time-consuming and expensive process. With the development of
Artificial Intelligence (AI) techniques, molecular Geometric Deep Learning (GDL) has …

Exploring the intersection of artificial intelligence and clinical healthcare: a multidisciplinary review

CS Stafie, IG Sufaru, CM Ghiciuc, II Stafie, EC Sufaru… - Diagnostics, 2023 - mdpi.com
Artificial intelligence (AI) plays a more and more important role in our everyday life due to the
advantages that it brings when used, such as 24/7 availability, a very low percentage of …