Related papers: Molecular unfolding formulation with enhanced quan…
Molecular Docking (MD) is an important step of the drug discovery process which aims at calculating the preferred position and shape of one molecule to a second when they are bound to each other. During such analysis, 3D representations of…
Molecular docking, which aims to find the most stable interacting configuration of a set of molecules, is of critical importance to drug discovery. Although a considerable number of classical algorithms have been developed to carry out…
Molecular docking is an essential step in the drug discovery process involving the detection of three-dimensional poses of a ligand inside the active site of the protein. In this paper, we address the Molecular Docking search phase by…
Molecular docking (MD) is a crucial task in drug design, which predicts the position, orientation, and conformation of the ligand when bound to a target protein. It can be interpreted as a combinatorial optimization problem, where quantum…
Molecular docking is an important tool for structure-based drug design, accelerating the efficiency of drug development. Complex and dynamic binding processes between proteins and small molecules require searching and sampling over a wide…
Conformation generation, also known as molecular unfolding (MU), is a crucial step in structure-based drug design, remaining a challenging combinatorial optimization problem. Quantum annealing (QA) has shown great potential for solving…
High-energy physics is replete with hard computational problems and it is one of the areas where quantum computing could be used to speed up calculations. We present an implementation of likelihood-based regularized unfolding on a quantum…
Molecular docking is a crucial step in the development of new drugs as it guides the positioning of a small molecule (ligand) within the pocket of a target protein. In the literature, a feasibility study explored the potential of D-Wave…
The drug discovery process involves several tasks to be performed in vivo, in vitro and in silico. Molecular docking is a task typically performed in silico. It aims at finding the three-dimensional pose of a given molecule when it…
In experimental High-Energy Physics, unfolding refers to the problem of estimating the underlying distribution of a physical observable from detector-level data, in the presence of statistical fluctuations and systematic uncertainties.…
Modern quantum annealers can find high-quality solutions to combinatorial optimisation objectives given as quadratic unconstrained binary optimisation (QUBO) problems. Unfortunately, obtaining suitable QUBO forms in computer vision remains…
Molecular docking plays a pivotal role in drug discovery and precision medicine, enabling us to understand protein functions and advance novel therapeutics. Here, we introduce a potential alternative solution to this problem, the…
Systems of linear equations are employed almost universally across a wide range of disciplines, from physics and engineering to biology, chemistry and statistics. Traditional solution methods such as Gaussian elimination become very time…
Molecular docking is a critical process for drug discovery and challenging due to the complexity and size of biomolecular systems, where the optimal binding configuration of a drug to a target protein is determined. Hybrid classical-quantum…
Molecular docking is a critical computational method in drug discovery used to predict the binding conformation and orientation of a ligand within a protein's binding site. Mapping this challenge onto a graph-based problem, specifically the…
Protein folding, which dictates the protein structure from its amino acid sequence, is half a century old problem of biology. The function of the protein correlates with its structure, emphasizing the need of understanding protein folding…
Molecular docking is a key computational tool utilized to predict the binding conformations of small molecules to protein targets, which is fundamental in the design of novel drugs. Despite recent advancements in geometric deep…
Quantum annealing is a promising technique which leverages quantum mechanics to solve hard optimization problems. Considerable progress has been made in the development of a physical quantum annealer, motivating the study of methods to…
Gaussian Boson Samplers are photonic quantum devices with the potential to perform tasks that are intractable for classical systems. As with other near-term quantum technologies, an outstanding challenge is to identify specific problems of…
The Benders' decomposition algorithm is a technique in mathematical programming for complex mixed-integer linear programming (MILP) problems with a particular block structure. The strategy of Benders' decomposition can be described as a…