Basic Overview of Chemoinformatics Engel, Thomas
Journal of chemical information and modeling,
2006 Nov-Dec, Letnik:
46, Številka:
6
Journal Article
Recenzirano
There is no particular point in time that determines when chemoinformatics was founded or established. It slowly evolved from several, often quite humble beginnings. Scientists in various fields of ...chemistry struggled with the development of computer methods which allowed them to manage the enormous amount of chemical information and to find relationships between the structure and properties of a compound. During the 1960s some early developments appeared that led to a flurry of activities in the 1970s. This review provides a general overview of basic methods in the specific fields of chemoinformatics, from encoding chemical compounds, storing and searching data in databases, to generating and analyzing these data. In addition, the chief interconnecting points of chemoinformatics applications are highlighted including the contributions of Johann Gasteiger to this field.
Cultural-historical activity theory is a new framework aimed at transcending the dichotomies of micro- and macro-, mental and material, observation and intervention in analysis and redesign of work. ...The approach distinguishes between short-lived goal-directed actions and durable, object-oriented activity systems. A historically evolving collective activity system, seen in its network relations to other activity systems, is taken as the prime unit of analysis against which scripted strings of goal-directed actions and automatic operations are interpreted. Activity systems are driven by communal motives that are often difficult to articulate for individual participants. Activity systems are in constant movement and internally contradictory. Their systemic contradictions, manifested in disturbances and mundane innovations, offer possibilities for expansive developmental transformations. Such transformations proceed through stepwise cycles of expansive learning which begin with actions of questioning the existing standard practice, then proceed to actions of analyzing its contradictions and modelling a vision for its zone of proximal development, then to actions of examining and implementing the new model in practice. New forms of work organization increasingly require negotiated 'knotworking' across boundaries. Correspondingly, expansive learning increasingly involves horizontal widening of collective expertise by means of debating, negotiating and hybridizing different perspectives and conceptualizations. Findings from a longitudinal intervention study of children's medical care illuminate the theoretical arguments.
This paper investigates the conditions under which frontline employees take initiative to improve their work systems to prevent operational failures. Drawing on the system improvement and team ...learning literatures, we develop a framework of frontline system improvement and test it using survey data from 37 workgroups. We find that psychological safety--the belief that one can talk about errors without risk of punishment--and problem-solving efficacy--the belief that the organization will support employees' system improvement efforts--were positively correlated with frontline system improvement (FLSI). Surprisingly, felt responsibility was negatively associated with FLSI. These findings suggest that rather than relying on hiring motivated individuals, managers need to support employees' efforts to improve their work systems by creating a work environment where it is safe to talk about operational failures and responding to employee communication about operational failures. Doing this may result in higher levels of FLSI efforts and ultimately improve work processes.
This article presents the results of a 30-month process improvement initiative examining the spiritual assessment documentation patterns of staff chaplains as well as CPE residents and interns at an ...academic medical center. Preliminary examination of chaplain documentation patterns led to a multidimensional intervention to address perceived documentation limitations and enhance reliability. The intervention resulted in positive changes in documentation patterns as assessed by an expert panel of experienced chaplains. Results offer opportunities for the use of electronic medical record documentation in training of chaplains.
Robotic extraction of DNA from dilutions of blood and semen using either the BioRobots® EZ1 or BioRobots® M48 consistently produced lower recoveries than standard organic extractions of the same ...samples. In an effort to increase the efficiency of robotically extracted DNA, glycogen and carrier RNA were added following cell lysis. The addition of glycogen, postlysis, resulted in no improvement in DNA recovery with the BioRobot® EZ1. However, when carrier RNA was added to the cell lysate of limited and degraded samples extracted on the EZ1 or the M48, DNA recoveries dramatically increased four‐ to 20‐fold. DNA yields obtained by robotic extraction in the presence of carrier RNA were as high, or higher, as those obtained by organic extraction lacking carrier RNA, while experiments that utilized carrier RNA in both types of extractions showed increased sensitivity for both methods. Furthermore, carrier RNA substantially increased the recovery of fragmented DNA with the EZ1.
No-tillage cropping systems with direct seeding into a mulch of plant residues from cover crops - the so-called direct seeding mulch-based cropping (DMC) systems - have been adopted widely over the ...last 10-15 years in the Cerrado region of Brazil. They are replacing the traditional soybean monoculture with bare fallow using conventional tillage (CT) practices. The objective of this study was to examine how DMC practices affect soil organic carbon (SOC) dynamics and to assess their potential for enhanced soil carbon (C) storage. The approach was to determine soil C stocks along a chronosequence of fields under DMC, and then to apply the generic decomposition and yield (G'DAY) plant-soil model to analyse the soil C storage potential for a number of cropping systems. Forty-five fields were selected on a plateau of Ferralsols in the central Cerrado region to represent a chronosequence of 0-12 years under continuous DMC. Before DMC the fields had been under CT soybean monoculture following the clearing of the native savannah. An average increase in SOC stocks of 0.83 Mg C ha⁻¹ yr⁻¹ in the 0-20 cm topsoil was measured. The corresponding increase in total soil nitrogen was 79 kg N ha⁻¹ yr⁻¹. The G'DAY model predicted a net accumulation of 0.70-1.15 Mg C ha⁻¹ yr⁻¹ in the 0-40 cm topsoil for the first 12 years, depending on the type of soil and DMC system. Model predictions showed that less soil C was accumulated under DMC systems that commenced immediately after clearing the native savannah. Gains in soil C under DMC were primarily due to the introduction of a second crop that caused higher net primary productivity, leading to higher plant C inputs to soil. A rough estimation shows that the conversion of 6 million ha of CT soybean monoculture to DMC in the Cerrados would enhance soil C storage by 4.9 Tg C yr⁻¹ during at least the first 12 years following the conversion to DMC.
A technology or an information system provides value to its users. Technology Acceptance Model (TAM) successfully operationalised such value as the degree that a system can improve users' job ...performance. The proposed construct, perceived usefulness, has been proved to be the most important factor for technology adoption. However, many scholars have called for further theoretical development to enrich this critical construct but not much effort has been put forward (Bagozzi, R.P., 2007. The legacy of the technology acceptance model and a proposal for a paradigm shift. Journal of the Association for Information Systems, 8 (4), 244-254; Benbasat, I. and Barki, H., 2007. Quo vadis, TAM? Journal of the Association for Information Systems, 8 (4), 212-218). To respond to this call on deepening the conceptualisation of perceived usefulness, this article argues that system usefulness can be formulated beyond job performance improvement and explores several additional usefulness constructs based on well-established management concepts and human need theory. The information system (IS) use continuance model (Bhattacherjee, A., 2001. Understanding information systems continuance: An expectation-confirmation model. MIS Quarterly, 25 (3), 351-370) has been adopted as the theoretical foundation of this study because certain types of system usefulness can be recognised only in a use continuance stage. The empirical results of the research have validated most of the proposed constructs. Significant contributions to research and practice are identified and discussed.
PurposeEmployees often improve at work by learning from others who have been successful. They learn by hearing their stories. However, the number of stories, task type and context all affect ...learning. The purpose of this paper is to examine how the number of stories they hear, the type of task they are learning to perform and their performance in the task to date all affect performance improvement.Design/methodology/approachThe authors examine how task complexity and recent performance relative to others influence the relationship between the number of success stories a person reads and their subsequent performance. The authors used a sample of order processing employees from a label manufacturing company to test our hypotheses.FindingsThe authors find that in complex tasks, subsequent performance is highest when people read a small number of stories, and lowest when people read no stories or too many stories. In simple tasks, the authors find that when people have average recent performance, more stories leads to lower performance, but when recent performance is high or low, more stories increases subsequent performance.Research limitations/implicationsThe authors move beyond research that shows that people do not learn as much from success as they could and that success primarily promotes reinforcement to examine contingencies that enhance or detract from learning from success stories. This adds nuance to existing theory.Practical implicationsThis study suggests access to others’ success stories is an alternative that can provide employees with ideas for how to improve their own performance. But care and consideration must be taken to limit the number of success stories based on the complexity of the task.Originality/valueThere is little research on either the vicarious learning of simple tasks in organizations or on how employees learn from others’ success stories. This matters because vicarious learning can enable employees to avoid missteps and create opportunities that would likely not happen if they only learn from their own experiences.
BACKGROUND: The Centers for Disease Control and Prevention (CDC) Guideline for Hand Hygiene in Health Care Settings was issued in 2002. In 2003, the Joint Commission on Accreditation of Healthcare ...Organizations (JCAHO) established complying with the CDC Guideline as a National Patient Safety Goal for 2004. This goal has been maintained through 2006. The CDC's emphasis on the use of alcohol‐based hand rubs (ABHRs) rather than soap and water was an opportunity to improve compliance, but the Guideline contained over 40 specific recommendations to implement.
OBJECTIVE: To use the Six Sigma process to examine hand hygiene practices and increase compliance with the CDC hand hygiene recommendations required by JCAHO.
DESIGN: Six Sigma Project with pre‐post design.
PARTICIPANTS: Physicians, nurses, and other staff working in 4 intensive care units at 3 hospitals.
MEASUREMENTS: Observed compliance with 10 required hand hygiene practices, mass of ABHR used per month per 100 patient‐days, and staff attitudes and perceptions regarding hand hygiene reported by questionnaire.
RESULTS: Observed compliance increased from 47% to 80%, based on over 4,000 total observations. The mass of ABHR used per 100 patient‐days in 3 intensive care units (ICUs) increased by 97%, 94%, and 70%; increases were sustained for 9 months. Self‐reported compliance using the questionnaire did not change. Staff reported increased use of ABHR and increased satisfaction with hand hygiene practices and products.
CONCLUSIONS: The Six Sigma process was effective for organizing the knowledge, opinions, and actions of a group of professionals to implement the CDC's evidence‐based hand hygiene practices in 4 ICUs. Several tools were developed for widespread use.
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