AIMC Topic: Drug Discovery
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Antibiotic discovery with artificial intelligence for the treatment of infections.
mSystems
May 3, 2024
UNLABELLED: Global challenges presented by multidrug-resistant infections have stimulated the development of new treatment strategies. We reported that outer membrane protein W (OmpW) is a potential therapeutic target in . Here, a library of 11,648 ...
SAF: Smart Aggregation Framework for Revealing Atoms Importance Rank and Improving Prediction Rates in Drug Discovery.
Journal of chemical information and modeling
May 2, 2024
Machine learning, and representation learning in particular, has the potential to facilitate drug discovery by screening a large chemical space in silico. A successful approach for representing molecules is to treat them as graphs and utilize graph n...
A deep learning based multi-model approach for predicting drug-like chemical compound's toxicity.
Methods (San Diego, Calif.)
May 1, 2024
Ensuring the safety and efficacy of chemical compounds is crucial in small-molecule drug development. In the later stages of drug development, toxic compounds pose a significant challenge, losing valuable resources and time. Early and accurate predic...
How successful are AI-discovered drugs in clinical trials? A first analysis and emerging lessons.
Drug discovery today
Apr 30, 2024
AI techniques are making inroads into the field of drug discovery. As a result, a growing number of drugs and vaccines have been discovered using AI. However, questions remain about the success of these molecules in clinical trials. To address these ...
Large-scale chemoproteomics expedites ligand discovery and predicts ligand behavior in cells.
Science (New York, N.Y.)
Apr 26, 2024
Chemical modulation of proteins enables a mechanistic understanding of biology and represents the foundation of most therapeutics. However, despite decades of research, 80% of the human proteome lacks functional ligands. Chemical proteomics has advan...
Recent advances in the development of DprE1 inhibitors using AI/CADD approaches.
Drug discovery today
Apr 25, 2024
Tuberculosis (TB) is a global lethal disease caused by Mycobacterium tuberculosis (Mtb). The flavoenzyme decaprenylphosphoryl-β-d-ribose 2'-oxidase (DprE1) plays a crucial part in the biosynthesis of lipoarabinomannan and arabinogalactan for the cell...
Deep learning for low-data drug discovery: Hurdles and opportunities.
Current opinion in structural biology
Apr 25, 2024
Deep learning is becoming increasingly relevant in drug discovery, from de novo design to protein structure prediction and synthesis planning. However, it is often challenged by the small data regimes typical of certain drug discovery tasks. In such ...
From GPUs to AI and quantum: three waves of acceleration in bioinformatics.
Drug discovery today
Apr 23, 2024
The enormous growth in the amount of data generated by the life sciences is continuously shifting the field from model-driven science towards data-driven science. The need for efficient processing has led to the adoption of massively parallel acceler...
Unleashing the power of generative AI in drug discovery.
Drug discovery today
Apr 23, 2024
Artificial intelligence (AI) is revolutionizing drug discovery by enhancing precision, reducing timelines and costs, and enabling AI-driven computer-aided drug design. This review focuses on recent advancements in deep generative models (DGMs) for de...
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