Cheminformatics

The algebraic extended atom-type graph-based model for precise ligand–receptor binding affinity prediction
Introduces AGL-EAT-Score, an algebraic graph-based scoring function for ligand–receptor binding affinity prediction; shows strong benchmark performance.
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A Combined Computational and Experimental Approach to Studying Tropomyosin Kinase Receptor B Binders for Potential Treatment of Neurodegenerative Diseases
This study combines computational docking and experimental screening to identify and validate novel TrkB binders as potential therapeutic agents for neurodegenerative diseases.
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Novel Molecular Representations Using Neumann-Cayley Orthogonal Gated Recurrent Unit
This study proposes a new molecular fingerprinting method using Neumann-Cayley Gated Recurrent Units (NC-GRU) within an autoencoder to enhance molecular property prediction.
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