AIMC Topic: Drug Discovery
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AI-Driven Antimicrobial Peptide Discovery: Mining and Generation.
Accounts of chemical research
Jun 3, 2025
ConspectusThe escalating threat of antimicrobial resistance (AMR) poses a significant global health crisis, potentially surpassing cancer as a leading cause of death by 2050. Traditional antibiotic discovery methods have not kept pace with the rapidl...
Predicting drug-target interactions using machine learning with improved data balancing and feature engineering.
Scientific reports
Jun 3, 2025
Drug-Target Interaction (DTI) prediction is a vital task in drug discovery, yet it faces significant challenges such as data imbalance and the complexity of biochemical representations. This study makes several contributions to address these issues, ...
Multi-view based heterogeneous graph contrastive learning for drug-target interaction prediction.
Journal of biomedical informatics
Jun 2, 2025
Drug-Target Interaction (DTI) prediction plays a pivotal role in accelerating drug discovery and development by identifying novel interactions between drugs and targets. Most previous studies on Drug-Protein Pair (DPP) networks have primarily focused...
Molecular Optimization Based on a Monte Carlo Tree Search and Multiobjective Genetic Algorithm.
Journal of chemical information and modeling
Jun 2, 2025
In the realm of medicinal chemistry, the predominant challenge in molecular design lies in managing extensive molecular data sets and effectively screening for, as well as preserving, molecules with potential value. Traditional methodologies typicall...
Data Scaling and Generalization Insights for Medicinal Chemistry Deep Learning Models.
Journal of chemical information and modeling
Jun 2, 2025
Predictive models hold considerable promise in enabling the faster discovery of safer, more efficacious therapeutics. To better understand and improve the performance of small-molecule predictive models for drug discovery, we conduct multiple experim...
Prediction of drug-target interactions based on substructure subsequences and cross-public attention mechanism.
PloS one
May 30, 2025
Drug-target interactions (DTIs) play a critical role in drug discovery and repurposing. Deep learning-based methods for predicting drug-target interactions are more efficient than wet-lab experiments. The extraction of original and substructural feat...
Discovery of CYP1A1 Inhibitors for Host-Directed Therapy against Sepsis.
Journal of medicinal chemistry
May 29, 2025
Bacterial sepsis remains a leading cause of death globally, exacerbated by the rise of multidrug resistance (MDR). Host-directed therapy (HDT) has emerged as a promising nonantibiotic approach to combat infections; thus, multiple HDT targets have bee...
How generative Artificial Intelligence can transform drug discovery?
European journal of medicinal chemistry
May 27, 2025
Generative Artificial Intelligence (Generative AI) is transforming drug discovery by enabling advanced analysis of complex biological and chemical data. This review explores key Generative AI models, including Generative Adversarial Networks (GANs), ...
Role of artificial intelligence in cancer drug discovery and development.
Cancer letters
May 23, 2025
The role of artificial intelligence (AI) in cancer drug discovery and development has garnered significant attention due to its potential to transform the traditionally time-consuming and expensive processes involved in bringing new therapies to mark...
Applying computational protein design to therapeutic antibody discovery - current state and perspectives.
Frontiers in immunology
May 22, 2025
Machine learning applications in protein sciences have ushered in a new era for designing molecules in silico. Antibodies, which currently form the largest group of biologics in clinical use, stand to benefit greatly from this shift. Despite the prol...
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