Deep learning (DL) methods have drastically advanced structure-based drug discovery by directly predicting protein structures from sequences. Recently, these methods have become increasingly accurate in predicting complexes formed by multiple protein...
Drug response prediction (DRP) methods tackle the complex task of associating the effectiveness of small molecules with the specific genetic makeup of the patient. Anti-cancer DRP is a particularly challenging task requiring costly experiments as und...
The bacterial cell wall is crucial for maintaining the integrity of bacterial cells. UDP-N-acetylglucosamine 1-carboxyethylene transferase (MurA) is an important enzyme involved in bacterial cell wall synthesis. Therefore, it is an important target f...
IEEE transactions on neural networks and learning systems
Mar 1, 2025
Predicting the pharmacological activity, toxicity, and pharmacokinetic properties of molecules is a central task in drug discovery. Existing machine learning methods are transferred from one resource rich molecular property to another data scarce pro...
MOTIVATION: Identifying effective therapeutic targets poses a challenge in drug discovery, especially for uncharacterized diseases without known therapeutic targets (e.g. rare diseases, intractable diseases).
The human epidermal growth factor receptor 2 (HER2) is a critical oncogene implicated in the development of various aggressive cancers, particularly breast cancer. Discovering novel HER2 inhibitors is crucial for expanding therapeutic options for HER...
The emergence of drug-resistant bacteria, often referred to as "superbugs," poses a profound and escalating challenge to global health systems, surpassing the capabilities of traditional antibiotic discovery methods. As resistance mechanisms evolve r...
The eXchange Unit between Thiolation domains approach and artificial intelligence (AI)-driven tools like Synthetic Intelligence are transforming nonribosomal peptide synthetase and polyketide synthase engineering, enabling the creation of novel bioac...
Integrative biology : quantitative biosciences from nano to macro
Jan 8, 2025
Neurodegenerative disorders are characterised by progressive damage to neurons that leads to cognitive impairment and motor dysfunction. Current treatment options focus only on symptom management and palliative care, without addressing their root cau...
canSAR (https://cansar.ai) continues to serve as the largest publicly available platform for cancer-focused drug discovery and translational research. It integrates multidisciplinary data from disparate and otherwise siloed public data sources as wel...
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