Quantum Computing approach using medicinal plants anticancer properties by ICECBS consortium
Vijay P. Bhatkar, Kenneth Buetow, Souvik Chakravarty, Sasha Cocquyt, Parvati Dev, Devdatt Dubhashi, Shanker Gupta, Haresh K.P, B Jayaram, Cezary Mazurek, Asheet K Nath, Koninika Ray, Amit Saxena, Smita Saxena, Akshay Seetharam, Samta Sharma, Shashank Shekhar, Anil Srivastava, Neelakantan Subramanian, Pushpa Tandon
- Abstract
- Cancer is a complex problem that causes morbidity and mortality and poses immense challenges to humankind. Advancements in medical science and the use of simulations are helping scientists and researchers to understand the disease better. Next generation sequencing and molecular simulation techniques have created new opportunities for computational methods to be applied in biological systems. Biological data are converted to computable formats and computer algorithms are used to analyze biological data to provide greater insight. The methods being compute-intensive, high-performance computers are required to perform the analysis. Collaboration is the key to success for cancer research, and shared expertise and resources will provide more effective solutions. International Centre of Excellence on Computational and Biomedical Sciences (ICECBS), a global team science consortium, leverages the best of computer science to address key questions of biomedical sciences. ICECBS emphasizes whole-person health as opposed to reduction-based research, which mostly focuses on a single interventions impact on one or at the most a few physiological systems as separate processes. The consortium brings together multidisciplinary experts such as clinicians, data scientists, computational scientists, and quantum computing developers, for translational research and precision medicine for cancer. A medicinal plant dataset is used to train and test the models developed for classification. Natural Products Repository of the National Cancer Institute (NCI) is an important source of data on plants and marine organisms. Bioactivity Informatics of Indian Medicinal Plants (BIMP) maintains a database of medicinal plants for predicted biological targets, which links to structure and functions at a molecular level. Together with other similar datasets, these two resources for an expanding database could prove to be extremely valuable in identifying new cures based on natural products. Plant based compounds have been known to provide a scaffold for many drugs. The compute-intensive nature of cancer research requires High Performance Computing (HPC) and Artificial Intelligence (AI) solutions. The Accelerating Therapeutics for Opportunities in Medicine (ATOM) is a consortium brought together by the U.S. Department of Energy and NCI to develop an AI driven drug discovery platform. CANcer Distributed Learning Environment (CANDLE) is an effort to develop a broad deep learning infrastructure for use in cancer research. Quantum computing, an emerging technology that uses the laws of quantum mechanics to produce exponentially higher performance for certain types of calculations, offers the possibility of major breakthroughs in computational biology. Quantum computing is a natural fit for cancer research due to the computationally intense and complex nature of the problem. In the current study, we have used Quantum Support Vector Machine (QSVM) as a powerful classification algorithm that can classify objects in n- dimensions by finding a suitable hyperplane. We have performed SVM classification using quantum models executed on a Qiskit platform. Quantum computing can be used for screening known therapeutics relevant plant extracts to screen for new drugs and phytochemicals and identify molecular targets for the development of cancer therapeutics. All these consortia and databases will use quantum computing in a collaborative effort to address the cancer problem. Keywords—Quantum Computing, QSVM, Computational biology, Cancer research, medicinal plants *Corresponding author: Anil Srivastava (anil.srivastava@ ohsl.us) References: [1] Mukherjee, Siddhartha. The Emperor of all Maladies: a Biography of Cancer. Simon and Schuster, 2010. [2] Ansorge, Wilhelm J. "Next-generation DNA Sequencing Techniques." New Biotechnology 25, no. 4 (2009): 195-203. [3] Cacabelos, Ramón. "The Incorporation of Pharmacogenomics to Drug Development in Neuropsychiatric Disorders." Novel Approaches in Drug Designing & Development 1, no. 4 (2017): 60 63. [4] https://ohsl.us/icecbs [5] http://www.scfbio-iitd.res.in/plants_scfbio [6] https://qiskit.org [7] https://dtp.cancer.gov/organization/npb/introduction.htm [8] https://atomscience.org [9]https://datascience.cancer.gov/collaborations/joint-design- advanced-computing/candle
- Presented by
- Akshay Seetharam
- Institution
- 1. Nalanda University, India 2. Arizona State University, USA 3. Indian Institute of Technology (IIT Delhi), India 4. Open Health System Laboratory (OHSL), USA 5. Chalmers University, Sweden 6. National Cancer Institute, National Institutes of Health (NIH), USA 7. All India Institute of Medical Sciences (AIIMS), India 8. Poznan Supercomputing and Networking Center, Poland 9. Centre for Development of Advanced Computing (C-DAC), India 10. SP Pune University, India








