Artificial intelligence for drug discovery: Resources, methods, and applications

W Chen, X Liu, S Zhang, S Chen - Molecular Therapy-Nucleic Acids, 2023 - cell.com
Conventional wet laboratory testing, validations, and synthetic procedures are costly and
time-consuming for drug discovery. Advancements in artificial intelligence (AI) techniques …

Piquing artificial intelligence towards drug discovery: Tools, techniques, and applications

PC Agu, CN Obulose - Drug Development Research, 2024 - Wiley Online Library
The purpose of this study was to discuss how artificial intelligence (AI) methods have
affected the field of drug development. It looks at how AI models and data resources are …

Cheminformatic analysis and machine learning modeling to investigate androgen receptor antagonists to combat prostate cancer

T Yu, C Nantasenamat, S Kachenton… - ACS …, 2023 - ACS Publications
Prostate cancer (PCa) is a major leading cause of mortality of cancer among males. There
have been numerous studies to develop antagonists against androgen receptor (AR), a …

Exploring the chemical space of BRAF Inhibitors: A cheminformatic and Machine learning analysis

A Aouidate - Journal of Molecular Liquids, 2024 - Elsevier
BRAF kinase inhibitors have shown promise in treating melanoma patients with BRAF-V600
mutations. However, their clinical benefits are limited due to the development of acquired …

Multi-channel learning for integrating structural hierarchies into context-dependent molecular representation

Y Wan, J Wu, T Hou, CY Hsieh, X Jia - Nature Communications, 2025 - nature.com
Reliable molecular property prediction is essential for various scientific endeavors and
industrial applications, such as drug discovery. However, the data scarcity, combined with …

Exploring the chemical space of CYP17A1 inhibitors using cheminformatics and machine learning

T Yu, T Huang, L Yu, C Nantasenamat… - Molecules, 2023 - mdpi.com
Cytochrome P450 17A1 (CYP17A1) is one of the key enzymes in steroidogenesis that
produces dehydroepiandrosterone (DHEA) from cholesterol. Abnormal DHEA production …

NMR-Verified Dearomatization of 5, 7-Substituted Pyrazolo [1, 5-a] pyrimidines

D Novikova, A Al Mustafa, T Grigoreva, S Vorona… - Molecules, 2023 - mdpi.com
Tetrahydropyrazolo [1, 5-a] pyrimidine (THPP) is an attractive scaffold for designing
biologically active compounds. The most obvious way to obtain such compounds is to …

ProfhEX: AI-based platform for small molecules liability profiling

F Lunghini, A Fava, V Pisapia, F Sacco… - Journal of …, 2023 - Springer
Off-target drug interactions are a major reason for candidate failure in the drug discovery
process. Anticipating potential drug's adverse effects in the early stages is necessary to …

Artificial intelligence in healthcare and medicine technology development review

D Chung - Engineering Applications of Artificial Intelligence, 2025 - Elsevier
This paper deals with the need for artificial intelligence (AI) such as Convolutional Neural
Network (CNN), Recurrent Neural Network (RNN), Natural Language Processing (NLP) …

[HTML][HTML] An in silico pipeline for the discovery of multitarget ligands: a case study for epi-polypharmacology based on DNMT1/HDAC2 inhibition

FD Prieto-Martínez, E Fernández-de Gortari… - Artificial intelligence in …, 2021 - Elsevier
The search for novel therapeutic compounds remains an overwhelming task owing to the
time-consuming and expensive nature of the drug development process and low success …