Open access
Oct 2026
A Hybrid Ligand- and Structure-Based Drug Design Invoked through Square Attention in Protein–Ligand Transformer
Computer-aided molecular design based on evaluation of protein–ligand (PL) binding affinity is important for accelerating drug discovery. A deep-learning model for natural language processing (NLP) involving an attention mechanism (i.e., Transformer) is expected to improve the PL-affinity evaluation along with clarif...
Yan-Hui Lu, Yasunori Ohara, Hayato Kunugi et al.
· ACS Omega · 0 citations