Volunteer Computing (VC) uses the computational resources of volunteers with Internet-connected PCs to address fundamental problems in science. Unfortunately, the largely white-male volunteers are not representative of the general population, and their involvement typically consists of nothing more than contributing idle computing resources. The demonstrated benefits to scientific discovery and the opportunity to engage a broad population motivate this project?s radical transformation of VC systems.
This work will build ExSciTecH, an interactive, easy-to-use VC system to Explore Science, Technology, and Health. The system will motivate and facilitate diverse volunteers to donate their intellectual and computational resources to VC projects. As a result, ExSciTecH will aid scientific discovery even as it develops a more scientifically informed and engaged citizenry. Supported by technologies such as the Nintendo Wii Remote controller and casual gaming, ExSciTecH will help volunteers discover how rewarding and exciting science can be.
Intellectual Merit: This project aims to increase the interest and participation of diverse populations in computer science in general and VC projects in particular, to build inclusive communities of diverse volunteers, and to increase the science delivered to scientists by Docking@Home, a VC project targeting the design of new drugs for breast cancer and HIV.
Broader Impact: ExSciTecH will be distributed through an established network of undergraduate computing programs that are dedicated to diversity in information technology. The National Center for Women and IT (NCWIT) has experience and resources for promoting and distributing practices that recruit and retain diverse populations.
Volunteer Computing (VC) uses the computational resources of volunteers with Internet-connected personal computers to address fundamental problems in science. Unfortunately, the volunteers attracted are not representative of the general population, and their involvement tends to be low. Unlike most computer users, most volunteers are white males and do nothing more than contribute idle computing resources. The demonstrated benefits to scientific discovery and the opportunity to engage a broad population motivate this proposed radical transformation of VC systems. In this project, we aimed to transform public participation in science and VC research by actively recruiting, generating, and sustaining the interest of diverse populations. To this end, we developed VC activities that capitalize on social interests like (1) targeting diseases such as breast cancer and HIV to motivate involvement by women and members of other groups underrepresented in computing; and (2) using broadly appealing tools to build an educational gaming environment and help end-users better understand the science beyond VC projects. We leveraged our work with Docking@Home to interactivity engage people in learning and participating without overwhelming them. Docking@Home is a VC project that computationally searches for potential drugs against diseases such as breast cancer and HIV. The search is performed by simulating the docking of small molecules (ligands) into proteins involved in the disease process. The ligands function as a drug and Docking@Home aims to predict the geometry of the protein-ligand complex interaction. In this project we explored different levels of engaging and learning experiences. At the human-computer interaction level, we benefited from our game environment called ExSciTecH (an interactive, easy-to-use game-based interface to Explore Science, Technology, and Health available at https://exscitech.org/) with its intuitive interfaces that we ported across browsers and mobile devices (Android and iOS apps). We built and made available ExSciTecH to the public with the scope of attracting a larger, more diverse demographic by implementing an intuitive user interface (UI). ExSciTecH includes a set of educational tools used to promote the science in Docking@Home. The tools challenge users to learn concepts associated with drug design and molecular structures by using a molecule flashcards game. Users can answer increasingly complex questions on the function, shape, and presence in nature of molecular structures such as proteins and ligands. Users can also build their own questions to challenge other users in an online game environment. At the scientific discovery level, we benefited from the large datasets of ligand conformations collected by Docking@Home during the four years of the project. During this period, we collected a large set of ligand configurations from the docking trials on Docking@Home for 23 protein-ligand complexes for HIV protease, 21 protein-ligand complexes for trypsin, and 12 protein-ligand complexes for P38alpha kinase. On average, each complex contained around 210,000 ligand conformations, all computed by volunteers across the world with their idle computer cycles. To capture those ligand conformations that naturally converge toward native conformations (i.e., conformations experimentally observed in wet labs or in nature), we designed an efficient and accurate clustering method that extracts a ligand’s geometrical properties, transforms the properties into metadata, and compares metadata rather than conformations to identify possible native conformations, without moving conformations across computers. We showed that our method captures the geometrical properties of ligand conformations more effectively and predicts near-native ligand conformations more accurately than do traditional methods, including the hierarchical clustering and energy-based scoring methods. This collaborative project between the University of Delaware, Millersville University of Pennsylvania, and the University of Virginia has provided training and support to four graduate students, nine undergraduate students, and two post-graduate researchers. Two testimonials from undergraduate students follow. "This job really helped me feel confident about my ability to code, to learn on the job, and to work with others. I really enjoyed my time working with others on the team, with Dr. Zoppetti, and with the Unvierstiy of Delaware. In the year I worked on the project I learned about 4 different development areas (front-end web, back-end web, iOS, and Android) and learned at least 3 different programming languages (JavaScript, PHP, Swift). This research project already connected me with one other job, and I am very glad I can use it as a resume piece." "In other jobs, I know I will have to deal with being introduced to a project where others have already made contributions that I need to learn and get myself up to date with. At times the experience felt intimidating, but in the end it gave me more self-confidence because I learned that I can walk into a new project, use a new language, in an unfamiliar environment (in this case, using a Mac, since I had never used one before), and still get the job I was hired to do done. That realization alone makes the 2 months I spent on this project invaluable."
