Molecular docking is an important step in drug discovery, enabling the evaluation of receptor-ligand affinity while reducing experimental costs and increasing the number of possible tests. However, the high computational cost associated with molecular docking remains a limiting factor that can restrict both the experimental precision and the scale of the problems being addressed. To improve the future applicability of molecular docking, recent works have proposed the use of quantum algorithms based on Gaussian Boson Sampling quantum computers and also gate-based quantum computers. In this work, we propose the use of Quantum Circuit Evolution (QCE) for solving the molecular docking problem, a gate based and gradient-free quantum evolutionary method whose evolution is driven by the random application of unitary operations to a quantum circuit. The proposed algorithm demonstrated the ability to find the best solution to the problem in fewer steps than the methods presented in previous studies, exhibiting fast and stable convergence.
A hybrid quantum-classical approach for molecular docking is proposed leveraging the MVWCP formalism with a variational full-basis encoding (FBE) strategy, which enables efficient encoding of classical binary variables with Bloch sphere vectors and proves that a global minimizer of the FBE objective can always be chosen to be a pure product state.
Tianqi Chen, A. Mak, Jianguo Li et al.· 0 citations
The numerical simulations demonstrate the potential of QEVO to design drug-like molecules with anticancer properties, operating in combinatorial spaces composed of up to up to [Formula: see text] solutions, while employing a shallow quantum circuit that requires only a modest number of qubits.
F. Calcagno, Delmar G A Cabral, Ivan Rivalta et al.· Proceedings of the National...· 0 citations
Theoceptor method can be applied to X-ray crystallography- or cryo-electron microscopy-derived structures, can be applied equally to covalent and noncovalent binders, and can provide excellent predictions for the changes in activity between matched molecular pairs.
Nikeel Cull, Yixin He, Sylvia C. Kaempf et al.· Methods in molecular biology· 0 citations
The results demonstrated that the use of quantum algorithms can enhance the binding energy correlation value, offering potential applications in the workflow of computer-aided drug design.
Hironobu Kitajima, Carlos Bistafa, Takao Kobayashi et al.· Journal of Chemical Informat...· 0 citations
Q-Score is introduced, encoding GNN-predicted orbital donor-acceptor energies into a weighted graph and scoring binding by solving a maximum-weight vertex clique problem via Digitized-Counterdiabatic QAOA, enriching for strong orbital interactions at twice the random rate.
Kangyu Zheng, Yidong Zhou, Ruihao Li et al.· 0 citations