From intuition to AI: evolution of small molecule representations in drug discovery

M McGibbon, S Shave, J Dong, Y Gao… - Briefings in …, 2024 - academic.oup.com
Within drug discovery, the goal of AI scientists and cheminformaticians is to help identify
molecular starting points that will develop into safe and efficacious drugs while reducing …

Deep learning approaches for similarity computation: A survey

P Yang, H Wang, J Yang, Z Qian… - IEEE Transactions on …, 2024 - ieeexplore.ieee.org
The requirement for appropriate ways to measure the similarity between data objects is a
common but vital task in various domains, such as data mining, machine learning and so on …

In silico insights: QSAR modeling of TBK1 kinase inhibitors for enhanced drug discovery

JM Ivanov, R Tenchov, K Ralhan, KA Iyer… - Journal of Chemical …, 2024 - ACS Publications
TBK1, or TANK-binding kinase 1, is an enzyme that functions as a serine/threonine protein
kinase. It plays a crucial role in various cellular processes, including the innate immune …

Drug Repurposing using Artificial Intelligence, Molecular Docking, and Hybrid Approaches: A Comprehensive Review in General Diseases vs Alzheimer's Disease

NA Zulhafiz, TC Teoh, AV Chin, SW Chang - Computer Methods and …, 2025 - Elsevier
Background Alzheimer's disease (AD), the most prevalent form of dementia, remains
enigmatic in its origins despite the widely accepted" amyloid hypothesis," which implicates …

Structure-Based Discovery of Potential HPV E6 and EBNA1 Inhibitors: Implications for Cervical Cancer Treatment

E Broni, CN Ashley, M Velazquez, PO Sakyi, SK Kwofie… - Computation, 2024 - mdpi.com
Cervical cancer is the fourth most diagnosed cancer and the fourth leading cause of cancer
death in women globally. Its onset and progression have been attributed to high-risk human …

Computational modeling design of novel NMDAR agonist for the treatment of Schizophrenia

AK Manica, MO Daud, MO Faloyo, AR Akinwunmi… - Neurogenetics, 2025 - Springer
Schizophrenia (SZ) is a complex, chronic mental disorder characterized by positive
symptoms (such as delusions and hallucinations), negative symptoms (including anhedonia …

Recent advances in computational drug discovery for therapy against coronavirus SARS-CoV-2

V Ivanov, K Lohachova, Y Kolesnik… - ScienceRise …, 2023 - journals.uran.ua
Despite essential experimental efforts focused on studying severe acute respiratory
syndrome coronavirus 2 (SARS-CoV-2), computational chemistry methods are promising …

Bridging Computational Models and Pharmaceutical Applications: Predictive Algorithms for Lead Compound Identification and Molecular Property Analysis

SL Bechelli - 2024 - search.proquest.com
This Ph. D. dissertation delves into the forefront of pharmaceutical research, exploring
innovative applications of artificial intelligence (AI) in the realms of drug discovery. The …

From computer-aided drug design to artificial intelligence-driven drug design

B Yuemin - Chinese Journal of Nature, 2025 - nature.shu.edu.cn
The rapid advancement of computational science continues to drive innovation and create
opportunities in the field of drug discovery. With the ongoing expansion of data in the life …

A Novel Design of Weighted Similarity Searching Model based on Modified K-Optimization Logic over Cloud Server Environment

M Bharaneedharan, P Harini… - 2024 Asia Pacific …, 2024 - ieeexplore.ieee.org
The advantages of cloud computing, which include the ability to outsource data processing
to remote servers, have 7ftyhcontributed to the technology's meteoric increase in popularity …