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Fukunishi Y.,Japan National Institute of Advanced Industrial Science and Technology | Fukunishi Y.,Value Innovation
Expert Opinion on Drug Metabolism and Toxicology | Year: 2010

Importance of the field: Structure-based in silico drug screening is now widely used in drug development projects. Structure-based in silico drug screening is generally performed using a proteincompound docking program and docking scoring function. Many docking programs have been developed over the last 2 decades, but their prediction accuracy remains insufficient. Areas covered in this review: This review highlights the recent progress of the post-processing of proteincompound complexes after docking. What the reader will gain: These methods utilize ensembles of docking poses of compounds to improve the prediction accuracy for the ligand-docking pose and screening results. While the individual docking poses are not reliable, the free energy surface or the most probable docking pose can be estimated from the ensemble of docking poses. Take home message: The proteincompound docking program provides an arbitral rather than a canonical ensemble of docking poses. When the ensemble of docking poses satisfies the canonical ensemble, we can discuss how these post-docking analysis methods work and fail. Thus, improvements to the docking software will be needed in order to generate well-defined ensembles of docking poses. © 2010 Informa UK Ltd.


Fukunishi Y.,Japan National Institute of Advanced Industrial Science and Technology | Fukunishi Y.,Value Innovation
Current Topics in Medicinal Chemistry | Year: 2010

For fragment-based drug development, both hit (active) compound prediction and docking-pose (protein-ligand complex structure) prediction of the hit compound are important, since chemical modification (fragment linking, fragment evolution) subsequent to the hit discovery must be performed based on the protein-ligand complex structure. However, the naïve protein-compound docking calculation shows poor accuracy in terms of docking-pose prediction. Thus, post-processing of the protein-compound docking is necessary. Recently, several methods for the post-processing of protein-compound docking have been proposed. In FBDD, the compounds are smaller than those for conventional drug screening. This makes it difficult to perform the protein-compound docking calculation. A method to avoid this problem has been reported. Protein-ligand binding free energy estimation is useful to reduce the procedures involved in the chemical modification of the hit fragment. Several prediction methods have been proposed for high-accuracy estimation of protein-ligand binding free energy. This paper summarizes the various computational methods proposed for docking-pose prediction and their usefulness in FBDD. © 2010 Bentham Science Publishers Ltd.


Reese S.M.,Denver Health Medical Center | Gilmartin H.M.,Value Innovation
American Journal of Infection Control | Year: 2017

Background Nurses have historically occupied the infection preventionist (IP) role. As the knowledge and skills needed to advance the field expand, professionals from public health and the laboratory sciences have become IPs. Our study describes the characteristics of current IPs and assesses for relationships between background, certification, experience, and type of work performed. Methods The data were drawn from an existing dataset collected in the conduct of the Association for Professionals in Infection Control and Epidemiology (APIC) MegaSurvey. Descriptive statistics were computed. Associations were calculated using χ2 or Cochran-Mantel-Haenszel tests. Characteristics of IPs were stratified by work-related activities to allow for comparisons between groups. Results Of the 13,050 active APIC members, 4,079 participated in the survey (31% response rate). The primary job activity for nurses (97.9%; n = 2,434) was preventing and controlling the transmission of infectious agents or health care–associated infections, for laboratory scientists (97.5%; n = 307) it was the interpretation of surveillance data, and for public health professionals (96.1%; n = 136) it was management and communication: feedback. Conclusions Infection control departments would benefit from hiring IPs with diverse education and training to address the expanding roles and responsibilities of IPs. This may facilitate the implementation of novel and innovative processes that will impact patient care. © 2017 Association for Professionals in Infection Control and Epidemiology, Inc.


Outterson K.,Boston University | Outterson K.,Royal Institute of International Affairs | Outterson K.,Preventions Antimicrobial Resistance Working Group | Powers J.H.,George Washington University | And 2 more authors.
Health Affairs | Year: 2015

Multidrug-resistant bacterial diseases pose serious and growing threats to human health. While innovation is important to all areas of health research, it is uniquely important in antibiotics. Resistance destroys the fruit of prior research, making it necessary to constantly innovate to avoid falling back into a pre-antibiotic era. But investment is declining in antibiotics, driven by competition from older antibiotics, the cost and uncertainty of the development process, and limited reimbursement incentives. Good public health practices curb inappropriate antibiotic use, making return on investment challenging in payment systems based on sales volume. We assess the impact of recent initiatives to improve antibiotic innovation, reflecting experience with all sixty-seven new molecular entity antibiotics approved by the Food and Drug Administration since 1980. Our analysis incorporates data and insights derived from several multistakeholder initiatives under way involving governments and the private sector on both sides of the Atlantic. We propose three specific reforms that could revitalize innovations that protect public health, while promoting long-term sustainability: increased incentives for antibiotic research and development, surveillance, and stewardship; greater targeting of incentives to high-priority public health needs, including reimbursement that is delinked from volume of drug use; and enhanced global collaboration, including a global treaty. © 2015 Project HOPE-The People-to-People Health Foundation, Inc.


Curley M.,National University of Ireland, Maynooth | Kenneally J.,Value Innovation
Proceedings - IEEE International Enterprise Distributed Object Computing Workshop, EDOC | Year: 2011

This paper gives a short overview of the IT Capability Maturity Framework (IT-CMF) and describes how it was used between 2007-2009 to help Intel IT navigate and track progress on IT capability improvement and value contribution from IT, whilst negotiating a strategic transition for the IT organization which involved significant downsizing and budget reduction. The case study illustrates how the ITCMF was used to measure capability improvements, provide business intelligence information and prioritized improvement recommendations. The paper also discusses how practices contained within the IT-CMF helped articulate a business value improvement whilst more traditional metrics of IT performance indicated a degradation in performance. © 2011 IEEE.


The AUDIT-C is an extensively validated screen for unhealthy alcohol use (i.e. drinking above recommended limits or alcohol use disorder), which consists of three questions about alcohol consumption. AUDIT-C scores ≥4 points for men and ≥3 for women are considered positive screens based on US validation studies that compared the AUDIT-C to "gold standard" measures of unhealthy alcohol use from independent, detailed interviews. However, results of screening--positive or negative based on AUDIT-C scores--can be inconsistent with reported drinking on the AUDIT-C questions. For example, individuals can screen positive based on the AUDIT-C score while reporting drinking below US recommended limits on the same AUDIT-C. Alternatively, they can screen negative based on the AUDIT-C score while reporting drinking above US recommended limits. Such inconsistencies could complicate interpretation of screening results, but it is unclear how often they occur in practice. This study used AUDIT-C data from respondents who reported past-year drinking on one of two national US surveys: a general population survey (N = 26,610) and a Veterans Health Administration (VA) outpatient survey (N = 467,416). Gender-stratified analyses estimated the prevalence of AUDIT-C screen results--positive or negative screens based on the AUDIT-C score--that were inconsistent with reported drinking (above or below US recommended limits) on the same AUDIT-C. Among men who reported drinking, 13.8% and 21.1% of US general population and VA samples, respectively, had screening results based on AUDIT-C scores (positive or negative) that were inconsistent with reported drinking on the AUDIT-C questions (above or below US recommended limits). Among women who reported drinking, 18.3% and 20.7% of US general population and VA samples, respectively, had screening results that were inconsistent with reported drinking. This study did not include an independent interview gold standard for unhealthy alcohol use and therefore cannot address how often observed inconsistencies represent false positive or negative screens. Up to 21% of people who drink alcohol had alcohol screening results based on the AUDIT-C score that were inconsistent with reported drinking on the same AUDIT-C. This needs to be addressed when training clinicians to use the AUDIT-C.


Fukunishi Y.,Japan National Institute of Advanced Industrial Science and Technology | Fukunishi Y.,Value Innovation | Nakamura H.,Japan National Institute of Advanced Industrial Science and Technology | Nakamura H.,Osaka University
Protein Science | Year: 2011

A new approach to predicting the ligand-binding sites of proteins was developed, using protein-ligand docking computation. In this method, many compounds in a random library are docked onto the whole protein surface. We assumed that the true ligand-binding site would exhibit stronger affinity to the compounds in the random library than the other sites, even if the random library did not include the ligand corresponding to the true binding site. We also assumed that the affinity of the true ligand-binding site would be correlated to the docking scores of the compounds in the random library, if the ligand-binding site was correctly predicted. We call this method the molecular-docking binding-site finding (MolSite) method. The MolSite method was applied to 89 known protein-ligand complex structures extracted from the Protein Data Bank, and it predicted the correct binding sites with about 80-99% accuracy, when only the single top-ranked site was adopted. In addition, the average docking score was weakly correlated to the experimental protein-ligand binding free energy, with a correlation coefficient of 0.44. © 2010 The Protein Society.


Turner J.P.,Value Innovation | Rodriguez H.E.,Northwestern University | Daskin M.S.,University of Michigan | Mehrotra S.,Northwestern University | And 2 more authors.
Annals of Surgery | Year: 2012

Objective: Because continuity of care (CC) is a necessary component of resident education, this analysis was done to understand what keeps CC between residents and patients low and how it can be most effectively improved. Background: Many authors lament low CC between residents and patients, especially in the era of duty hour regulations. Some have tried lengthening rotations, some have tried increasing clinic attendance, and some have argued for various training models. Little detailed analysis has been done to identify root causes of low CC or ways to improve it. METHODS:: Two months of charts were reviewed to estimate baseline CC on a vascular surgery rotation. Probability theory and engineering simulations were used to determine whether CC can be enhanced by (a) lengthening rotations, (b) altering observed logistical patterns, (c) using a "resident return" model where residents are able to see patients postoperatively even if moved to a different rotation, or (d) employing an apprenticeship model. Results: Baseline analysis showed residents had 0% CC given 131 opportunities to do so. Probability analysis and the simulation outcomes suggest that rotation length plays a minor role in achieving CC. Logistical changes showed some improvement in CC, but not as much as using an apprenticeship rotation model. Conclusions: The limitations placed on CC by rotation duration are real, but lengthening the rotation does not meaningfully resolve the gap between acceptable CC levels and actual levels. Although CC can be enhanced with longer rotations if coupled with the use of the resident return model, the greater barrier to CC is the logistical patterns such as where residents spend time, how cases are assigned, and the lack of an alert system to inform residents about returning postoperative patients. The apprenticeship model enables residents to achieve CC closer to that of the faculty. © 2012 Lippincott Williams & Wilkins.


McClellan M.,Value Innovation | Kent J.,Boston Consulting Groups London office | Beales S.J.,Imperial College London | Cohen S.I.,University of Cambridge | And 4 more authors.
Health Affairs | Year: 2014

Accountable care-a way to align health care payments with patient-focused reform goals-is currently being pursued in the United States, but its principles are also being applied in many other countries. In this article we review experiences with such reforms to offer a globally applicable definition of an accountable care system and propose a conceptual framework for characterizing and assessing accountable care reforms. The framework consists of five components: population, outcomes, metrics and learning, payments and incentives, and coordinated delivery. We describe how the framework applies to accountable care reforms that are already being implemented in Spain and Singapore. We also describe how it can be used to map progress through increasingly sophisticated levels of reforms. We recommend that policy makers pursuing accountable care reforms emphasize the following steps: highlight population health and wellness instead of just treating illness; pay for outcomes instead of activities; create a more favorable environment for collaboration and coordinated care; and promote interoperable data systems. © 2014 by Project HOPE - The People-to-People Health Foundation, Inc.


Grant
Agency: National Science Foundation | Branch: | Program: SBIR | Phase: Phase I | Award Amount: 150.00K | Year: 2010

This Small Business Innovation Research (SBIR) research project will develop a software-as-a-service toolkit for innovation processes and service oriented educational simulation for the value innovation process, applicable to both business educational needs and to the crucial college and K-12 demographic, where the core of STEM education takes place and where the principals of innovation should be directed if they are to properly influence future business innovators. Innovation, even more than entrepreneurship, is crucial to US competitiveness in the current global business environment. However, the current education and business environment lacks both a formal set of deployable tools that can facilitate the innovation process and a means of providing outcome testable training and education on innovation. Both are crucial to not only implementing processes of innovation, but to facilitating an innovation culture in an organization. The education will leverage the suite of service oriented, web-based tools that can be used to support an organization's innovation efforts with minimal impact on the organizations existing innovation or information technology structure. Innovation is one of the hottest topics in business today, with CEO's understanding that it's the engine driving their company's organic growth. However, most organizations do not have the knowledge or skill base to apply the concepts of innovation to their business' practices. This lack can be attributed to two problems: first, the company's employees often lack a basic understanding of innovation owing to a deficiency during their formal education and, second, the company lacks a usable set of tools that make an innovation process easily adaptable to the organization's situation and needs. The Value Innovation Teaching Toolkit addresses both unmet needs. By providing an educational simulation applicable to both business training needs and the educational needs of students in formal STEM programs at the university and K-12 level, the toolkit will provide the learner with an innovation learning environment that is outcome tested. Additionally, our toolkit will provide a suite of web-based tools that will facilitate the innovation process with minimal impact on an organization's current IT infrastructure.

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