Tautomer Standardization in Chemical Databases: Deriving Business Rules from Quantum Chemistry.

Databases of small, potentially bioactive molecules are ubiquitous across the industry and academia. Designed such that each unique compound should appear only once, the multiplicity of ways in which many compounds can be represented means that these databases require methods for standardizing the representation of chemistry. This is commonly achieved through the use of "Chemistry Business Rules", sets of predefined rules that describe the "house style" of the database in question. At Syngenta, the historical approach to the design of chemistry business rules has been to focus on consistency of representation, with chemical relevance given secondary consideration. In this work, we overturn that convention. Through the use of quantum chemistry calculations, we define a set of chemistry business rules for tautomer standardization that reproduces gas-phase energetic preferences. We go on to show that, compared to our historic approach, this method yields tautomers that are in better agreement with those observed experimentally in condensed phases and that are better suited for use in predictive models.

Economic impact of telemedicine: a survey.

The economic evaluation of telemedicine has faced difficulties, both in terms of the effectiveness and cost-benefit analyses. The main challenges that lie ahead for economic assessment are: (a) technological changes; (b) sustainability of applications; (c) availability of outcomes and other patient data; (d) generalisability of evaluation results. These challenges have lead to an unsatisfactory modeling of cost analysis of teleradiology systems versus non-teleradiology (visiting radiology services) applications.This paper presents the analysis on the impact of telemedicine on health care. It particularly emphasizes a model for teleradiology cost systems. We study and compare cost analysis of teleradiology system versus non-teleradiology systems. Finally, a model is presented which is made viable for computing the number of patients needed to demonstrate the viability of the telemedicine systems.We conclude the following: (a) that large number of patients is needed to validate the economic impact of telemedicine services; (b) cultural change in USA will bring most prominent effect in improving health care thereby bringing health care costs down. This when combined with improving cost effective technology like telemedicine services will bring the overall health care costs down.

Information infrastructure for consumer health: a health information exchange stakeholder study.

BACKGROUND: An enabling infrastructure for population-wide health information capture and transfer is beginning to emerge in the U.S. However, the essential infrastructure component that is still missing is effective health information exchange (HIE). Health record banks (HRBs) are one of several possible approaches to achieving HIE. Is the approach viable? If so, what requirements must be satisfied in order for it to succeed? PURPOSE: The research, conducted in 2007-2008, explored HRB-related interests, concerns, benefits, payment preferences, design requirements, value propositions, and challenges for 12 healthcare stakeholder groups and the consumers they serve in a U.S. metropolitan area of 1.3 million people. METHODS: A mixed-methods design was developed in a community action research context. Data were gathered and analyzed through 23 focus groups, 13 web surveys, a consumer phone survey (nonstratified random sample) and follow-up meetings. Recruiting goals for leaders representing targeted groups were achieved using a multi-channel communications strategy. Key themes were identified through data triangulation. Then, requirements, value propositions and challenges were developed through iterative processes of interaction with community members. RESULTS: Results include key themes, design requirements, value propositions, and challenges for 12 stakeholder groups and consumers. CONCLUSIONS: The research provides a framework for developing a consumer permission-driven, financially sustainable, community HRB model. However, for such a model to flourish, it will need to be part of a nationwide network of HIEs with compatible HRB approaches able to overcome a number of challenges.