Integrative biology : quantitative biosciences from nano to macro
39985292
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...
With the explosive increase in genome sequence data, perhaps the major challenge in natural-product-based drug discovery is the identification of gene clusters most likely to specify new chemistry and bioactivities. We discuss the challenges and stat...
Journal of chemical information and modeling
39961016
Starting from Merck Molecular Force Field (MMFF) geometries, a neural-net based model has been formulated to closely reproduce ωB97X-D/6-31G* equilibrium geometries for organic molecules. The model involves training to >6 million energy and force cal...
The rediscovery of known drug classes represents a major challenge in natural products drug discovery. Compound rediscovery inhibits the ability of researchers to explore novel natural products and wastes significant amounts of time and resources. Th...
Drug discovery, a multifaceted process from compound identification to regulatory approval, historically plagued by inefficiencies and time lags due to limited data utilization, now faces urgent demands for accelerated lead compound identification. I...
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...
BACKGROUND: Identifying the risk of psoriasis relapse after discontinuing biologics can help optimize treatment strategies, potentially reducing relapse rates and alleviating the burden of disease management.
Journal of chemical information and modeling
40084909
Ischemic stroke's complex pathophysiology demands therapeutic approaches targeting multiple pathways simultaneously, yet current treatments remain limited. We developed an innovative drug discovery pipeline combining a deep learning approach with exp...
Journal of chemical information and modeling
40029998
Skin sensitization, or allergic contact dermatitis, represents a critical end point in toxicity assessment, with profound implications for drug safety and regulatory decision-making. This study aims to develop a robust deep-learning-based quantitativ...
Parkinson's disease (PD) is characterised by a complex array of motor, psychiatric, and gastrointestinal symptoms, many of which are linked to disruptions in neuroactive metabolites. Dysregulated activity of tryptophan 2,3-dioxygenase (TDO), a key en...