Insights from incorporating quantum computing into drug design workflows.

MOTIVATION: While many quantum computing (QC) methods promise theoretical advantages over classical counterparts, quantum hardware remains limited. Exploiting near-term QC in computer-aided drug design (CADD) thus requires judicious partitioning between classical and quantum calculations. RESULTS: We present HypaCADD, a hybrid classical-quantum workflow for finding ligands binding to proteins, while accounting for genetic mutations. We explicitly identify modules of our drug-design workflow currently amenable to replacement by QC: non-intuitively, we identify the mutation-impact predictor as the best candidate. HypaCADD thus combines classical docking and molecular dynamics with quantum machine learning (QML) to infer the impact of mutations. We present a case study with the coronavirus (SARS-CoV-2) protease and associated mutants. We map a classical machine-learning module onto QC, using a neural network constructed from qubit-rotation gates. We have implemented this in simulation and on two commercial quantum computers. We find that the QML models can perform on par with, if not better than, classical baselines. In summary, HypaCADD offers a successful strategy for leveraging QC for CADD. AVAILABILITY AND IMPLEMENTATION: Jupyter Notebooks with Python code are freely available for academic use on GitHub: https://www.github.com/hypahub/hypacadd_notebook. SUPPLEMENTARY INFORMATION: Supplementary data are available at Bioinformatics online.

Exscalate4CoV: Innovative High Performing Computing (HPC) Strategies to Tackle Pandemic Crisis.

This Special Issue was intended as a dissemination forum where the major results pursued by the EXSCALATE4CoV project (E4C, https://www [...].

A QUBO formulation for top-τ eigencentrality nodes.

The efficient calculation of the centrality or "hierarchy" of nodes in a network has gained great relevance in recent years due to the generation of large amounts of data. The eigenvector centrality (aka eigencentrality) is quickly becoming a good metric for centrality due to both its simplicity and fidelity. In this work we lay the foundations for solving the eigencentrality problem of ranking the importance of the nodes of a network with scores from the eigenvector of the network, using quantum computational paradigms such as quantum annealing and gate-based quantum computing. The problem is reformulated as a quadratic unconstrained binary optimization (QUBO) that can be solved on both quantum architectures. The results focus on correctly identifying a given number of the most important nodes in numerous networks given by the sparse vector solution of our QUBO formulation of the problem of identifying the top-τ highest eigencentrality nodes in a network on both the D-Wave and IBM quantum computers.

Quantum Machine Learning Algorithms for Drug Discovery Applications.

The growing quantity of public and private data sets focused on small molecules screened against biological targets or whole organisms provides a wealth of drug discovery relevant data. This is matched by the availability of machine learning algorithms such as Support Vector Machines (SVM) and Deep Neural Networks (DNN) that are computationally expensive to perform on very large data sets with thousands of molecular descriptors. Quantum computer (QC) algorithms have been proposed to offer an approach to accelerate quantum machine learning over classical computer (CC) algorithms, however with significant limitations. In the case of cheminformatics, which is widely used in drug discovery, one of the challenges to overcome is the need for compression of large numbers of molecular descriptors for use on a QC. Here, we show how to achieve compression with data sets using hundreds of molecules (SARS-CoV-2) to hundreds of thousands of molecules (whole cell screening data sets for plague and M. tuberculosis) with SVM and the data reuploading classifier (a DNN equivalent algorithm) on a QC benchmarked against CC and hybrid approaches. This study illustrates the steps needed in order to be "quantum computer ready" in order to apply quantum computing to drug discovery and to provide the foundation on which to build this field.

Digital Screen Time During the COVID-19 Pandemic: Risk for a Further Myopia Boom?

PURPOSE: To review the impact of increased digital device usage arising from lockdown measures instituted during the COVID-19 pandemic on myopia and to make recommendations for mitigating potential detrimental effects on myopia control. DESIGN: Perspective. METHODS: We reviewed studies focused on digital device usage, near work, and outdoor time in relation to myopia onset and progression. Public health policies on myopia control, recommendations on screen time, and information pertaining to the impact of COVID-19 on increased digital device use were presented. Recommendations to minimize the impact of the pandemic on myopia onset and progression in children were made. RESULTS: Increased digital screen time, near work, and limited outdoor activities were found to be associated with the onset and progression of myopia, and could potentially be aggravated during and beyond the COVID-19 pandemic outbreak period. While school closures may be short-lived, increased access to, adoption of, and dependence on digital devices could have a long-term negative impact on childhood development. Raising awareness among parents, children, and government agencies is key to mitigating myopigenic behaviors that may become entrenched during this period. CONCLUSION: While it is important to adopt critical measures to slow or halt the spread of COVID-19, close collaboration between parents, schools, and ministries is necessary to assess and mitigate the long-term collateral impact of COVID-19 on myopia control policies.