计算机科学
量子
量子退火
量子位元
离散化
模拟退火
量子计算机
二进制数
算法
数学优化
理论计算机科学
物理
数学
量子力学
算术
数学分析
作者
LI Yunting,Xiaopeng Cui,Zhaoping Xiong,Bowen Liu,Bi-Ying Wang,Runqiu Shu,Nan Qiao,Man-Hong Yung
标识
DOI:10.1021/acs.jctc.4c00141
摘要
Molecular docking (MD) is a crucial task in drug design, which predicts the position, orientation, and conformation of the ligand when it is bound to a target protein. It can be interpreted as a combinatorial optimization problem, where quantum annealing (QA) has shown a promising advantage for solving combinatorial optimization. In this work, we propose a novel quantum molecular docking (QMD) approach based on a QA-inspired algorithm. We construct two binary encoding methods to efficiently discretize the degrees of freedom with an exponentially reduced number of bits and propose a smoothing filter to rescale the rugged objective function. We propose a new quantum-inspired algorithm, hopscotch simulated bifurcation (hSB), showing great advantages in optimizing over extremely rugged energy landscapes. This hSB can be applied to any formulation of an objective function under binary variables. An adaptive local continuous search is also introduced for further optimization of the discretized solution from hSB. Concerning the stability of docking, we propose a perturbation detection method to help rank the candidate poses. We demonstrate our approach on a typical data set. QMD has shown advantages over the search-based Autodock Vina and the deep-learning DIFFDOCK in both redocking and self-docking scenarios. These results indicate that quantum-inspired algorithms can be applied to solve practical problems in drug discovery even before quantum hardware become mature.
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