Computational Chemistry as Voodoo Quantum Mechanics : Models, Parameterization, and Software

Computational chemistry grew in a new era of "desktop modeling", which coincided with a growing demand for modeling software, especially from the pharmaceutical industry. Parameterization of models in computational chemistry is an arduous enterprise, and we argue that this activity leads, in this specific context, to tensions among scientists regarding the lack of epistemic transparency of parameterized methods and the software implementing them. To explicit these tensions, we rely on a corpus which is suited for revealing them, namely the Computational Chemistry mailing List (CCL), a professional scientific discussion forum. We relate one flame war from this corpus in order to assess in detail the relationships between modeling methods, parameterization, software and the various forms of their enclosure or disclosure. Our claim is that parameterization issues are a source of epistemic opacity and that this opacity is entangled in methods and software alike. Models and software must be addressed together to understand the epistemological tensions at stake

Computational Chemistry as Voodoo Quantum Mechanics : Models, Parameterization, and Software

Computational chemistry grew in a new era of "desktop modeling", which coincided with a growing demand for modeling software, especially from the pharmaceutical industry. Parameterization of models in computational chemistry is an arduous enterprise, and we argue that this activity leads, in this specific context, to tensions among scientists regarding the lack of epistemic transparency of parameterized methods and the software implementing them. To explicit these tensions, we rely on a corpus which is suited for revealing them, namely the Computational Chemistry mailing List (CCL), a professional scientific discussion forum. We relate one flame war from this corpus in order to assess in detail the relationships between modeling methods, parameterization, software and the various forms of their enclosure or disclosure. Our claim is that parameterization issues are a source of epistemic opacity and that this opacity is entangled in methods and software alike. Models and software must be addressed together to understand the epistemological tensions at stake

Patient-oriented Evidence-based Treatment Decision Support System (TreatQuest®) for Lung Cancer

Involving patients in healthcare decisions makes a significant and enduring difference to healthcare outcomes. One challenge for patients is the lack of evidence-based information and tools to support their decision making. Although patients have access to significant information through internet and other sources, it is not personalized for their specific situation. This dissertation attempts to help patients acquire evidence-based information relevant to their own situation, so they can make a more informed decision in co-operation with their physicians. Lung cancer has been selected as a focus for this study because lung cancer presents very complex decision making situation and is the leading cause of cancer deaths in both men and woman in every ethnic group worldwide. The prototype decision support system for lung cancer is called TreatQuest®. This system allows users to create their own profile, access cases similar to their case, and learn about treatment options. The evidences for the treatment were extracted from public data and knowledge gained from guideline. The effectiveness of patient-oriented evidence-based approach was validated by having a group of patient use the system. TreatQuest® is one of the first system developed to support patient\u27s treatment decision process, which represent the most recent trend in delivery of healthcare services. Results from this study show that such a patient-oriented decision support system provides an effective way to help patient receive more personalized information and make informed treatments. In summary, patient-oriented evidence-based decision support systems such as TreatQuest®, can improve the decision quality for patients. Also, such systems can improve health care decisions that are made with the active participation of fully informed patients. Therefore, patient-oriented evidence-based decision support systems can have significant impact on the healthcare industry

Computational Biology and Chemistry

The use of computers and software tools in biochemistry (biology) has led to a deep revolution in basic sciences and medicine. Bioinformatics and systems biology are the direct results of this revolution. With the involvement of computers, software tools, and internet services in scientific disciplines comprising biology and chemistry, new terms, technologies, and methodologies appeared and established. Bioinformatic software tools, versatile databases, and easy internet access resulted in the occurrence of computational biology and chemistry. Today, we have new types of surveys and laboratories including “in silico studies” and “dry labs” in which bioinformaticians conduct their investigations to gain invaluable outcomes. These features have led to 3-dimensioned illustrations of different molecules and complexes to get a better understanding of nature

Applying Process-Oriented Data Science to Dentistry

Background: Healthcare services now often follow evidence-based principles, so technologies such as process and data mining will help inform their drive towards optimal service delivery. Process mining (PM) can help the monitoring and reporting of this service delivery, measure compliance with guidelines, and assess effectiveness. In this research, PM extracts information about clinical activity recorded in dental electronic health records (EHRs) converts this into process-models providing stakeholders with unique insights to the dental treatment process. This thesis addresses a gap in prior research by demonstrating how process analytics can enhance our understanding of these processes and the effects of changes in strategy and policy over time. It also emphasises the importance of a rigorous and documented methodological approach often missing from the published literature. Aim: Apply the emerging technology of PM to an oral health dataset, illustrating the value of the data in the dental repository, and demonstrating how it can be presented in a useful and actionable manner to address public health questions. A subsidiary aim is to present the methodology used in this research in a way that provides useful guidance to future applications of dental PM. Objectives: Review dental and healthcare PM literature establishing state-of-the-art. Evaluate existing PM methods and their applicability to this research’s dataset. Extend existing PM methods achieving the aims of this research. Apply PM methods to the research dataset addressing public health questions. Document and present this research’s methodology. Apply data-mining, PM, and data-visualisation to provide insights into the variable pathways leading to different outcomes. Identify the data needed for PM of a dental EHR. Identify challenges to PM of dental EHR data. Methods: Extend existing PM methods to facilitate PM research in public health by detailing how data extracts from a dental EHR can be effectively managed, prepared, and used for PM. Use existing dental EHR and PM standards to generate a data reference model for effective PM. Develop a data-quality management framework. Results: Comparing the outputs of PM to established care-pathways showed that the dataset facilitated generation of high-level pathways but was less suitable for detailed guidelines. Used PM to identify the care pathway preceding a dental extraction under general anaesthetic and provided unique insights into this and the effects of policy decisions around school dental screenings. Conclusions: Research showed that PM and data-mining techniques can be applied to dental EHR data leading to fresh insights about dental treatment processes. This emerging technology along with established data mining techniques, should provide valuable insights to policy makers such as principal and chief dental officers to inform care pathways and policy decisions