AIMC Topic: Drug Design

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A deep learning-based theoretical protocol to identify potentially isoform-selective PI3Kα inhibitors.

Molecular diversity Feb 2, 2024
Phosphoinositide 3-kinase alpha (PI3Kα) is one of the most frequently dysregulated kinases known for their pivotal role in many oncogenic diseases. While the side effects linked to existing drugs against PI3Kα-induced cancers provide an avenue for fu...
Protein Kinase Inhibitors Phosphoinositide-3 Kinase Inhibitors Protein Binding Class I Phosphatidylinositol 3-Kinases Phosphatidylinositol 3-Kinases Ligands Drug Design Deep Learning Humans Molecular Docking Simulation
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Benford's Law and distributions for better drug design.

Expert opinion on drug discovery Feb 1, 2024
INTRODUCTION: Modern drug discovery incorporates various tools and data, heralding the beginning of the data-driven drug design (DD) era. The distributions of chemical and physical data used for Artificial Intelligence (AI)/Machine Learning (ML) and ...
Humans Artificial Intelligence Drug Design Drug Discovery Machine Learning Research Design
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Computational Chemistry in Structure-Based Solute Carrier Transporter Drug Design: Recent Advances and Future Perspectives.

Journal of chemical information and modeling Jan 31, 2024
Solute carrier transporters (SLCs) are a class of important transmembrane proteins that are involved in the transportation of diverse solute ions and small molecules into cells. There are approximately 450 SLCs within the human body, and more than a ...
Drug Discovery Membrane Transport Proteins Artificial Intelligence Humans Computational Chemistry Drug Design
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Inactive-enriched machine-learning models exploiting patent data improve structure-based virtual screening for PDL1 dimerizers.

Journal of advanced research Jan 26, 2024
INTRODUCTION: Small-molecule Programmable Cell Death Protein 1/Programmable Death-Ligand 1 (PD1/PDL1) inhibition via PDL1 dimerization has the potential to lead to inexpensive drugs with better cancer patient outcomes and milder side effects. However...
Humans Protein Multimerization B7-H1 Antigen Machine Learning Programmed Cell Death 1 Receptor Patents as Topic Drug Design
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MedGAN: optimized generative adversarial network with graph convolutional networks for novel molecule design.

Scientific reports Jan 12, 2024
Generative Artificial Intelligence can be an important asset in the drug discovery process to meet the demand for novel medicines. This work outlines the optimization and fine-tuning steps of MedGAN, a deep learning model based on Wasserstein Generat...
Neurons Quinolines Drug Discovery Artificial Intelligence Drug Design
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AI for targeted polypharmacology: The next frontier in drug discovery.

Current opinion in structural biology Jan 11, 2024
In drug discovery, targeted polypharmacology, i.e., targeting multiple molecular targets with a single drug, is redefining therapeutic design to address complex diseases. Pre-selected pharmacological profiles, as exemplified in kinase drugs, promise ...
Polypharmacology Artificial Intelligence Machine Learning Drug Design Drug Discovery
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Generative AI for graph-based drug design: Recent advances and the way forward.

Current opinion in structural biology Jan 9, 2024
Discovering new promising molecule candidates that could translate into effective drugs is a key scientific pursuit. However, factors such as the vastness and discreteness of the molecular search space pose a formidable technical challenge in this qu...
Drug Design Artificial Intelligence
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The emergence of machine learning force fields in drug design.

Medicinal research reviews Jan 3, 2024
In the field of molecular simulation for drug design, traditional molecular mechanic force fields and quantum chemical theories have been instrumental but limited in terms of scalability and computational efficiency. To overcome these limitations, ma...
Humans Drug Design Molecular Structure Machine Learning Computer Simulation
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T-MGCL: Molecule Graph Contrastive Learning Based on Transformer for Molecular Property Prediction.

IEEE/ACM transactions on computational biology and bioinformatics Dec 25, 2023
In recent years, machine learning has gained increasing traction in the study of molecules, enabling researchers to tackle challenging tasks including molecular property prediction and drug design.Consequently, there remains an open challenge to deve...
Neural Networks, Computer Machine Learning Drug Design
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Deep learning-based design and screening of benzimidazole-pyrazine derivatives as adenosine A receptor antagonists.

Journal of biomolecular structure & dynamics Dec 22, 2023
The Adenosine A receptor (AAR) is considered a novel potential target for the immunotherapy of cancer, and AAR antagonists have an inhibitory effect on tumor growth, proliferation, and metastasis. In our previous studies, we identified a class of ben...
Structure-Activity Relationship Humans Molecular Docking Simulation Molecular Structure Drug Design Adenosine A2 Receptor Antagonists Protein Binding Deep Learning Molecular Dynamics Simulation Receptor, Adenosine A2B Pyrazines Benzimidazoles
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