Ribonucleic Acid (RNA) is the central conduit for information transfer in the cell. Identifying potential RNA targets in disease conditions is a challenging task, given the vast repertoire of functional non-coding RNAs in a human cell. A potential dr...
Scoring functions (SFs) of molecular docking is a vital component of structure-based virtual screening (SBVS). Traditional SFs yield their inherent shortage for idealized approximations and simplifications predicting the binding affinity. Complementa...
Even with the significant advances of AlphaFold-Multimer (AF-Multimer) and AlphaFold3 (AF3) in protein complex structure prediction, their accuracy is still not comparable with monomer structure prediction. Efficient and effective quality assessment ...
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...
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...
MDM2 (Mouse Double Minute 2), a fundamental governor of the p53 tumor suppressor pathway, has garnered significant attention as a favorable target for cancer therapy. Recent years have witnessed the development and synthesis of potent MDM2 inhibitors...
International journal of chronic obstructive pulmonary disease
Jan 1, 2025
BACKGROUND: Evidence suggests a bidirectional association between chronic obstructive pulmonary disease (COPD) and sepsis, but the underlying mechanisms remain unclear. This study aimed to explore shared diagnostic genes, potential mechanisms, and th...
BACKGROUND: Psoriasis and Crohn's disease (CD) are chronic inflammatory diseases that involve complex immune-mediated mechanisms. Despite clinical overlap and shared genetic predispositions, the molecular pathways connecting these diseases remain inc...
Kawasaki disease (KD) is an acute vasculitis that primarily affects children under five and is a leading cause of acquired heart disease in this age group. Despite the standard treatment with intravenous immunoglobulin (IVIG), approximately 10-20% of...
Protein science : a publication of the Protein Society
Jan 1, 2025
Computational methods to predict binding affinity of protein-ligand complex have been used extensively to design inhibitors for proteins selected as drug targets. In recent years machine learning (ML) is being increasingly used for design of drugs/in...
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