Abstract

Human society is currently generating on the order of Avogadro’s number (6 × 1023) of bits of data a year. Extracting useful information from even a small subset of such a huge data set is difficult. A wide variety of big data processing techniques have been developed to extract from large data sets the hidden information in which one is actually interested. Topological techniques for analysing big data represent a sophisticated and powerful tool1,2,3,4,5,6,7,8,9,10,11,12,13,14,15,16,17,18,19,20,21,22,23,24. By its very nature, topology reveals features of the data that robust to how the data were sampled, how it was represented and how it was corrupted by noise. Persistent homology is a particularly useful topological technique that analyses the data to extract topological features such as the number of connected components, holes, voids and so on (Betti numbers) of the underlying structure from which the data was generated. The length scale of analysis is then varied to see whether those topological features persist at different scales. A topological feature that persists over many length scales can be identified with a ‘true’ feature of the underlying structure. Extracting useful information from large data sets can be a daunting task. Topological methods for analysing data sets provide a powerful technique for extracting such information. Persistent homology is a sophisticated tool for identifying topological features and for determining how such features persist as the data is viewed at different scales. Here we present quantum machine learning algorithms for calculating Betti numbers—the numbers of connected components, holes and voids—in persistent homology, and for finding eigenvectors and eigenvalues of the combinatorial Laplacian. The algorithms provide an exponential speed-up over the best currently known classical algorithms for topological data analysis. Stimulating an immune response against cancer with the use of vaccines remainsa challenge. We hypothesized that combining a melanoma vaccine with interleukin-2, an immuneactivating agent, could improve outcomes. In a previous phase 2 Research Scientific Project, patients with metastaticmelanoma receiving high-dose interleukin-2 plus the gp100:209–217(210M) peptide vaccine hada higher rate of response than the rate that is expected among patients who are treated withinterleukin-2 alone. We here, present an evolutionary algorithm that works in conjunction with existing open-source software to automatically optimize candidate ligands for predicted binding affinity and other druglike properties. We used the rules of click chemistry to guide optimization, greatly enhancing synthesizability. Here, we have for the first time generated an Improved data computer Quantum Algorithm for Chemically Tractable, Semi-Automated topological and geometric Protein Inhibitor Design analysis simulated of a gp100 Peptide mimic pharmacophore as a Vaccine-like and Interleukin-2 in silico generated superagonist with potential clinical effect in Patients with Advanced Melanoma.

Keywords

Quantum algorithms; topological; geometric analysis; data; computer simulated; gp100 Peptide mimic; designed pharmacophore; Vaccine-like; Interleukin-2; in silico; superagonist; potential; clinical effect; Patients with Advanced Melanoma; Improved Algorithm; Chemically Tractable, Semi-Automated; Protein Inhibitor Design;