Vismodegib Identified as a Novel COX-2 Inhibitor via Deep-Learning-Based Drug Repositioning and Molecular Docking Analysis
Artificial intelligence algorithms have been increasingly applied in drug development due to
their efficiency and effectiveness. Deep-learning-based drug repurposing can contribute to …
their efficiency and effectiveness. Deep-learning-based drug repurposing can contribute to …
Artificial Intelligence and Machine Learning‐Based New Drug Discovery Process with Molecular Modelling
Drug development is a time‐consuming, expensive and extremely risky procedure. Up to
90% of drug concepts are discarded due to challenges such as safety, efficacy and toxicity …
90% of drug concepts are discarded due to challenges such as safety, efficacy and toxicity …
Discovery of novel TACE inhibitors using graph convolutional network, molecular docking, molecular dynamics simulation, and Biological evaluation
The increasing utilization of deep learning models in drug repositioning has proven to be
highly efficient and effective. In this study, we employed an integrated deep-learning model …
highly efficient and effective. In this study, we employed an integrated deep-learning model …
Deep batch active learning for drug discovery
M Bailey, S Moayedpour, R Li, A Corrochano-Navarro… - bioRxiv, 2023 - biorxiv.org
A key challenge in drug discovery is to optimize, in silico, various absorption and affinity
properties of small molecules. One strategy that was proposed for such optimization process …
properties of small molecules. One strategy that was proposed for such optimization process …
Discovery of Novel Aldose Reductase Inhibitors via the Integration of Ligand-Based and Structure-Based Virtual Screening with Experimental Validation
Aldose reductase plays a central role in diabetes mellitus (DM) associated complications by
converting glucose to sorbitol, resulting in a harmful increase of reactive oxygen species …
converting glucose to sorbitol, resulting in a harmful increase of reactive oxygen species …
Drug Repositioning via Graph Neural Networks: Identifying Novel JAK2 Inhibitors from FDA-Approved Drugs through Molecular Docking and Biological Validation
The increasing utilization of artificial intelligence algorithms in drug development has proven
to be highly efficient and effective. One area where deep learning-based approaches have …
to be highly efficient and effective. One area where deep learning-based approaches have …
AI/ML Approaches in Drug Design
KK Kırboğa - Computational Methods for Rational Drug Design, 2025 - Wiley Online Library
Artificial intelligence (AI) and machine learning (ML) are essential in drug design. AI and ML
offer data‐based and computer‐aided methods for discovering, designing, optimizing, and …
offer data‐based and computer‐aided methods for discovering, designing, optimizing, and …
Optimizing Lead Compounds: The Role of Artificial Intelligence in Drug Discovery
Lead optimization in drug discovery is a crucial phase where initial hits are refined into
compounds with improved pharmacological properties. While traditional methods rely on …
compounds with improved pharmacological properties. While traditional methods rely on …
[PDF][PDF] MOLECULAR SIMILARITY SEARCHING BASED ON DEEP LEARNING FOR FEATURE REDUCTION
MMS NASSER - 2022 - eprints.utm.my
The concept of molecular similarity has been widely used in rational drug design, where
structurally similar molecules are explored in molecular databases for retrieving functionally …
structurally similar molecules are explored in molecular databases for retrieving functionally …