Military Medical Research
Mar 6, 2023
Drug discovery is a crucial part of human healthcare and has dramatically benefited human lifespan and life quality in recent centuries, however, it is usually time- and effort-consuming. Structural biology has been demonstrated as a powerful tool to...
Computational biology and chemistry
Mar 5, 2023
The identification of drug-target interaction (DTI) is significant in drug discovery and development, which is usually of high cost in time and money due to large amount of molecule and protein space. The application of deep learning in predicting DT...
Expert opinion on drug discovery
Feb 27, 2023
OBJECTIVES: Cathepsin L (CTSL) is a promising therapeutic target for metabolic disorders and COVID-19. However, there are still no clinically available CTSL inhibitors. Our objective is to develop an approach for the discovery of potential reversible...
Current opinion in structural biology
Feb 24, 2023
Structure-based drug design uses three-dimensional geometric information of macromolecules, such as proteins or nucleic acids, to identify suitable ligands. Geometric deep learning, an emerging concept of neural-network-based machine learning, has be...
Journal of chemical theory and computation
Feb 23, 2023
Kinase drug selectivity is the ground challenge in cancer research. Due to the structurally similar kinase drug pockets, off-target inhibitor toxicity has been a major cause for clinical trial failures. The pockets are similar but not identical. Here...
Cell reports methods
Feb 21, 2023
In recent years, there has been a surge of interest in using machine learning algorithms (MLAs) in oncology, particularly for biomedical applications such as drug discovery, drug repurposing, diagnostics, clinical trial design, and pharmaceutical pro...
Current opinion in structural biology
Feb 16, 2023
Federated Learning enables machine learning across multiple sources of data and alleviates the risk of leaking private information between partners thereby encouraging knowledge sharing and collaborative modelling. Hence, Federated Learning opens the...
Current opinion in structural biology
Feb 15, 2023
Optimisation of compound pharmacokinetics (PK) is an integral part of drug discovery and development. Animal in vivo PK data as well as human and animal in vitro systems are routinely utilised to evaluate PK in humans. In recent years machine learnin...
BMC bioinformatics
Feb 15, 2023
BACKGROUND: Due to the high resource consumption of introducing a new drug, drug repurposing plays an essential role in drug discovery. To do this, researchers examine the current drug-target interaction (DTI) to predict new interactions for the appr...
Advanced biology
Feb 12, 2023
Peptides have shown increasing advantages and significant clinical value in drug discovery and development. With the development of high-throughput technologies and artificial intelligence (AI), machine learning (ML) methods for discovering new lead ...