AIMC Topic: Drug Design
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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...
Cyclic peptide structure prediction and design using AlphaFold2.
Nature communications
May 21, 2025
Small cyclic peptides have gained significant traction as a therapeutic modality; however, the development of deep learning methods for accurately designing such peptides has been slow, mostly due to the lack of sufficiently large training sets. Here...
Effective and Explainable Molecular Property Prediction by Chain-of-Thought Enabled Large Language Models and Multi-Modal Molecular Information Fusion.
Journal of chemical information and modeling
May 20, 2025
Molecular property prediction (MPP) plays a critical role in drug design and discovery. Due to the multimodal nature of molecular data (e.g., 1D SMILES strings and 2D molecular graphs), multimodal information fusion can generally achieve better perfo...
QSPR analysis of physico-chemical and pharmacological properties of medications for Parkinson's treatment utilizing neighborhood degree-based topological descriptors.
Scientific reports
May 15, 2025
Topological indices are invariant quantitative metrics associated with a molecular graph, which characterize the bonding topology of a molecule. The main aim of analyzing topological indices is to summarize and transform chemical structural informati...
Sculpting molecules in text-3D space: a flexible substructure aware framework for text-oriented molecular optimization.
BMC bioinformatics
May 7, 2025
The integration of deep learning, particularly AI-Generated Content, with high-quality data derived from ab initio calculations has emerged as a promising avenue for transforming the landscape of scientific research. However, the challenge of designi...
Dual-Site Targeting by Peptide Inhibitors of the N-Terminal Domain of Hsp90: Mechanism and Design.
Journal of chemical information and modeling
May 1, 2025
Heat shock protein 90 (Hsp90) is a pivotal molecular chaperone crucial in the maturation of client proteins, positioning it as a significant target for cancer therapy. However, the design of effective Hsp90 inhibitors presents substantial challenges ...
DrugGen enhances drug discovery with large language models and reinforcement learning.
Scientific reports
Apr 18, 2025
Traditional drug design faces significant challenges due to inherent chemical and biological complexities, often resulting in high failure rates in clinical trials. Deep learning advancements, particularly generative models, offer potential solutions...
Bioactive structures for inhibitors of polymerase enzyme by artificial intelligence.
Future medicinal chemistry
Apr 17, 2025
AIMS: Present new bioactive compounds, created by De novo Drug Design and artificial intelligence (AI), as possible inhibitors of polymerase.
Design and Synthesis of Magnolol Derivatives Using Integrated CNNs and Pharmacophore Approaches for Enhanced Parasiticidal Activity in Aquaculture.
Journal of agricultural and food chemistry
Apr 16, 2025
Aquaculture is a rapidly growing sector of global food production, playing a vital role in poverty alleviation, food security, and income generation. However, it faces substantial challenges, particularly due to infections caused by the protozoan , l...
Virtual reality in drug design: Benefits, applications and industrial perspectives.
Current opinion in structural biology
Apr 7, 2025
Virtual reality (VR) is a tool which has transformative potential in domains which involve the visualization of complex 3D data such as structure-based drug design (SBDD), where it offers new ways to visualize and manipulate complex molecular structu...
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