AIMC Topic: Drug Design

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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...
Machine Learning Drug Design Quantitative Structure-Activity Relationship Antiparkinson Agents Parkinson Disease Humans
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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...
Molecular Structure Drug Design Deep Learning Algorithms
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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 ...
Binding Sites HSP90 Heat-Shock Proteins Drug Design Peptides Humans Molecular Dynamics Simulation Molecular Docking Simulation Protein Domains Protein Binding Adenosine Triphosphate Machine Learning
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Integrating Machine Learning and SHAP Analysis to Advance the Rational Design of Benzothiadiazole Derivatives with Tailored Photophysical Properties.

Journal of chemical information and modeling Apr 29, 2025
2,1,3-Benzothiadiazole (BTD) derivatives show promise in advanced photophysical applications, but designing molecules with optimal desired properties remains challenging due to complex structure-property relationships. Existing computational methods ...
Machine Learning Drug Design Thiadiazoles
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Machine learning: Python tools for studying biomolecules and drug design.

Molecular diversity Apr 29, 2025
The increasing adoption of computational methods and artificial intelligence in scientific research has led to a growing interest in versatile tools like Python. In the fields of medical chemistry, biochemistry, and bioinformatics, Python has emerged...
Software Drug Design Computational Biology Programming Languages Humans Drug Discovery Machine Learning
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Titania: an integrated tool for in silico molecular property prediction and NAM-based modeling.

Molecular diversity Apr 23, 2025
Advances in drug discovery and material design rely heavily on in silico analysis of extensive compound datasets and accurate assessment of their properties and activities through computational methods. Efficient and reliable prediction of molecular ...
Drug Design Drug Discovery Software Computer Simulation Models, Molecular Titanium
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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...
Deep Learning Drug Design Ligands Drug Discovery Large Language Models Humans Algorithms
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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.
Drug Design Candida Artificial Intelligence Molecular Docking Simulation Humans Molecular Dynamics Simulation Enzyme Inhibitors Antifungal Agents Molecular Structure
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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...
Dinoflagellida Antiprotozoal Agents Zebrafish Biphenyl Compounds Ciliophora Infections Pharmacophore Goldfish Lignans Drug Design Aquaculture Structure-Activity Relationship Molecular Structure Fish Diseases Neural Networks, Computer Animals
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Transforming molecular cores, substituents, and combinations into structurally diverse compounds using chemical language models.

European journal of medicinal chemistry Apr 10, 2025
Transformer-based chemical language models (CLMs) were derived to generate structurally and topologically diverse embeddings of core structure fragments, substituents, or core/substituent combinations in chemically proper compounds, representing a de...
Drug Design Molecular Structure Models, Chemical
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