Carbonic anhydrases (CAs) are zinc-dependent metalloenzymes essential for sustaining physiological balance by facilitating the reversible conversion of carbon dioxide to its hydrated form. Their biological significance, coupled with their involvement...
Journal of agricultural and food chemistry
Apr 16, 2025
Aquaculture is a rapidly growing sector of global food production, playing a vital role in poverty alleviation, food security, and income generation. However, it faces substantial challenges, particularly due to infections caused by the protozoan , l...
Antibody discovery has been successful in designing and progressing molecules to the clinic and market based on largely empirical methods and human experience. The field is now transitioning from classical monospecific antibodies to innovative smart ...
European journal of medicinal chemistry
Apr 10, 2025
Transformer-based chemical language models (CLMs) were derived to generate structurally and topologically diverse embeddings of core structure fragments, substituents, or core/substituent combinations in chemically proper compounds, representing a de...
Virtual reality (VR) is a tool which has transformative potential in domains which involve the visualization of complex 3D data such as structure-based drug design (SBDD), where it offers new ways to visualize and manipulate complex molecular structu...
Journal of chemical information and modeling
Apr 2, 2025
Kinases are critical regulators in numerous cellular processes, and their dysregulation is linked to various diseases, including cancer. Thus, protein kinases have emerged as major drug targets at present, with approximately a quarter to a third of g...
The precise and efficient design of potential drug molecules with diverse physicochemical properties has long been a critical challenge. In recent years, the emergence of various deep learning-based de novo molecular generation algorithms offered new...
Journal of chemical information and modeling
Apr 1, 2025
Allosteric compounds offer an alternative mode of inhibition to orthosteric compounds with opportunities for selectivity and noncompetition. Structure-based drug design (SBDD) of allosteric compounds introduces complications compared to their orthost...
Chemical graphs are mathematical representations of molecular structures, where atoms are represented as vertices, while chemical bonds are depicted as edges of a graph. The chemical graphs are widely used in cheminformatics to analyze molecular prop...
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