From intuition to AI: evolution of small molecule representations in drug discovery
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 …
molecular starting points that will develop into safe and efficacious drugs while reducing …
Deep learning approaches for similarity computation: A survey
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 …
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
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 …
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 …
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
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 …
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 …
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 …
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 …
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 …
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 …
to remote servers, have 7ftyhcontributed to the technology's meteoric increase in popularity …