European journal of medicinal chemistry
Nov 16, 2025
The chimera combining the peptide nucleic acids (PNAs) and peptides represent a promising bifunctional strategy by concurrently binding with protein catalytic pocket and its associated RNA template, effectively disrupting protein's function. Conventi...
Protein therapeutics, particularly antibody-based therapies, have emerged as a cornerstone in modern disease treatment, offering key advantages over small molecules, including superior target specificity, longer half-life, and expanded target accessi...
Journal of chemical information and modeling
Nov 13, 2025
Accurate identification of druggable pockets and their features is essential for structure-based drug design and effective downstream docking. Here, we present RAPID-Net, a deep learning-based algorithm designed for accurate prediction of binding poc...
Journal of computer-aided molecular design
Nov 12, 2025
Deep generative models may detect novel compounds with favourable features, exhibiting chemical design potential. Traditional single-stage variational autoencoders (VAEs) lack validity, uniqueness, and biologically meaningful distribution alignment. ...
The rapid development of machine learning (ML) and deep learning (DL) methods provides new opportunities for innovative drug discovery. While these techniques are widely used in docking organic molecules (drugs) with protein, an evaluation of the per...
Journal of chemical information and modeling
Nov 6, 2025
Inverse molecular design faces significant challenges due to vast chemical space and complex property requirements. While language models show promise for molecular generation, they struggle with validity, multi-property optimization, and structural ...
Alzheimer's disease (AD) is a progressive neurodegenerative disorder in which amyloid-β (Aβ) aggregation plays a pivotal role in its onset and progression. Inhibiting Aβ aggregation is a promising therapeutic strategy; however, its intrinsically diso...
Journal of computer-aided molecular design
Nov 4, 2025
Antimicrobial resistance (AMR) remains a global health crisis, necessitating the development of novel therapeutics against multidrug-resistant pathogens. In this study, ten (10) hybrid imine-benzalacetophenone derivatives (7a-7j), incorporating pyrid...
Integrating machine learning (ML) into nanotechnology represents a promising strategy for rational design and accelerated development of drug delivery systems. However, studies in this field are scarce and face methodological and interpretative probl...
Toxin-antitoxin (TA) systems are widespread antiphage defense elements in bacteria that may impede successful phage therapy. Phage-encoded inhibitors of these systems have been discovered that enhance phage infection capacity. We used fragment-based ...
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