AIMC Topic: Drug Design
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Artificial intelligence revolution in drug discovery: A paradigm shift in pharmaceutical innovation.
International journal of pharmaceutics
Jul 25, 2025
Integrating artificial intelligence (AI) into drug discovery has revolutionized pharmaceutical innovation, addressing the challenges of traditional methods that are costly, time-consuming, and suffer from high failure rates. By utilizing machine lear...
DeepPSA: A Geometric Deep Learning Model for PROTAC Synthetic Accessibility Prediction.
Journal of chemical information and modeling
Jul 14, 2025
Proteolysis-targeting chimeras (PROTACs) have garnered significant attention in drug design due to their ability to induce the degradation of the target proteins via the ubiquitin-proteasome system. However, the synthesis of PROTACs remains a challen...
Computer-Aided Drug Discovery for Undruggable Targets.
Chemical reviews
Jul 9, 2025
Undruggable targets are those of therapeutical significance but challenging for conventional drug design approaches. Such targets often exhibit unique features, including highly dynamic structures, a lack of well-defined ligand-binding pockets, the p...
Identification and designing an analgesic opioid cyclic peptide from Defensin 4 of Mesobuthus martensii Karsch scorpion venom with more effectiveness than morphine.
Biomedicine & pharmacotherapy = Biomedecine & pharmacotherapie
Jul 1, 2025
Considering the limitations of use and side effects of existing analgesics, the discovery of new analgesics is necessary. Venoms of organisms are an important source of analgesic peptides. In this study, using computational biology methods such as mo...
Molecular property prediction based on graph contrastive learning with partial feature masking.
Journal of molecular graphics & modelling
Jul 1, 2025
Molecular representation learning facilitates multiple downstream tasks such as molecular property prediction (MPP) and drug design. Recent studies have shown great promise in applying self-supervised learning (SSL) to cope with the data scarcity in ...
Structure-based artificial intelligence-aided design of MYC-targeting degradation drugs for cancer therapy.
Biochemical and biophysical research communications
Jun 20, 2025
The MYC protein is an oncoprotein that plays a crucial role in various cancers. Although its significance has been well recognized in research, the development of drugs targeting MYC remains relatively slow. In this study, we developed a novel MYC pe...
A hybrid protocol for peptide development: integrating deep generative models and physics simulations for biomolecular design targeting IL23R/IL23.
International journal of biological macromolecules
Jun 1, 2025
Recent advances in machine learning have revolutionized molecular design; however, a gap remains in integrating generative models with physics-based simulations to develop functional modulators, such as stable peptides, for challenging targets like t...
Design and molecular mechanism investigation of ALK inhibitors based on virtual screening and structural descriptor modeling.
Journal of receptor and signal transduction research
Jun 1, 2025
To address the challenges of target specificity and drug resistance in Anaplastic lymphoma kinase (ALK) inhibition, this study conducted a virtual screening of the BindingDB database, yielding 711 potential ALK inhibitors. Four QSAR models were estab...
AI-Driven Design and Development of Nontoxic DYRK1A Inhibitors.
Journal of medicinal chemistry
May 22, 2025
Dual-specificity tyrosine-phosphorylation-regulated kinase 1A (DYRK1A) is implicated in several human diseases, including DYRK1A syndrome, cancer, and neurodegenerative disorders such as Alzheimer's disease, making it a relevant therapeutic target. I...
AI-designed antibody candidates hit a crucial target.
Science (New York, N.Y.)
May 15, 2025
Companies find enticing drug leads that bind to tricky cell membrane proteins.
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