PT-Finder: A multi-modal neural network approach to target identification

H Nada, S Kim, K Lee - Computers in Biology and Medicine, 2024 - Elsevier
Efficient target identification for bioactive compounds, including novel synthetic analogs, is
crucial for accelerating the drug discovery pipeline. However, the process of target …

From pixels to druggable leads: A CADD strategy for the design and synthesis of potent DDR1 inhibitors

H Nada, S Kim, C Jaemin, S Park, Y Choi… - Computer Methods and …, 2024 - Elsevier
Background and objective While numerous in silico tools exist for target-based drug
discovery, the inconsistent integration of in vitro data with predictive models hinders …

[HTML][HTML] Artificial Intelligence in Oncology

K Jeziorski, R Olszewski - Applied Sciences, 2024 - mdpi.com
The aim of the article is to highlight the key role of artificial intelligence in modern oncology.
The search for scientific publications was carried out through the following web search …

Targeting breast cancer with rationally designed quinazolines: A scaffold hop** strategy

K Lee, H Nada, AR Gul, A Elkamhawy… - Journal of Molecular …, 2024 - Elsevier
A novel series of 4-anilinoquinazoline derivatives obtained from a scaffold hop** strategy
was designed and synthesized as anticancer agents. Among the synthesized derivatives …

Optimizing drug discovery for breast cancer in a laboratory environment using machine learning

G Borkhade, J Singh, NA Shelke… - 2024 International …, 2024 - ieeexplore.ieee.org
Breast cancer therapy can be greatly enhanced by the proposed method that combines
experimental and computational techniques. Employing a state-of-the-art in vitro system, we …

Screening of BindingDB database ligands against EGFR, HER2, Estrogen, Progesterone and NF-κB receptors based on machine learning and molecular docking

P Rezaee, S Rezaee, M Maaza, SS Arab - Computers in Biology and …, 2024 - Elsevier
Breast cancer, the second most prevalent cancer among women worldwide, necessitates
the exploration of novel therapeutic approaches. To target the four subgroups of breast …

Exploring the spatial effects influencing the EGFR/ERK pathway dynamics with machine learning surrogate models

JA Garcia, A Bouchnita - BioSystems, 2025 - Elsevier
The fate of cells is regulated by biochemical reactions taking place inside of them, known as
intracellular pathways. Cells display a variety of characteristics related to their shape …

Design, Synthesis, Molecular Docking, and in vitro Cytotoxicity Studies of Marine Natural Product Herdmanine Derivatives as Multitarget Inhibitor for EGFR and …

Gunjan, P Kumar, N Goel, S Ganjoo, M Yadav… - …, 2024 - Wiley Online Library
Breast cancer is a potentially deadly disease that affects millions of individuals worldwide.
Therefore, it is crucial to design highly targeted therapeutic techniques with low toxicity. In …

Computational Advancements and In Vitro Evaluation in Pre-clinical Anticancer Drug Discovery and Development

U Suriya, B Ladda, B Nutho, P Mahalapbutr… - 2024 - Springer
Recent advances in computational methods and in vitro assessment have accelerated the
identification and optimization of possible therapeutic agents, leading to a paradigm shift in …