BioinformaticsbioRxivPreprint
Fully flexible molecular alignment enables accurate ligand structure modelling
Zhihao Wang, Fan Zhou, Zechen Wang…·Xiangda Peng
The paper introduces Z-align, a molecular alignment method that improves binding pose prediction by using topological structural information and flexible optimization of bond lengths and angles.
DOI 10.1101/2023.12.17.572051