Search

In recent years, the potential benefits of high-throughput virtual screening to the drug discovery community have been recognized, bringing an increase in the number of tools developed for this purpose. These programs have to process large quantities of data, searching for an optimal solution in a vast combinatorial range. This is particularly the case for protein-ligand docking, since proteins are sophisticated structures with complicated interactions for which either molecule might reshape itself. Even the very limited flexibility model to be considered here, using ligand conformation ensembles, requires six dimensions of exploration - three translations and three rotations - per rigid conformation. The functions for evaluating pose suitability can also be complex to calculate. Consequently, the programs being written for these biochemical simulations are extremely resource-intensive. This work introduces a pure computer science approach to the field, developing techniques to improve the effectiveness of such tools. Their architecture is generalized to an abstract pattern of nested layers for discussion, covering scoring functions, search methods, and screening overall. Based on this, new stratagems for molecular docking software design are described, including lazy or partial evaluation, geometric analysis, and parallel processing implementation. In addition, a range of novel algorithms are presented for applications such as active site detection with linear complexity (PIES) and small molecule shape description (PASTRY) for pre-alignment of ligands. The various stratagems are assessed individually and in combination, using several modified versions of an existing docking program, to demonstrate their benefit to virtual screening in practical contexts. In particular, the importance of appropriate precision in calculations is highlighted.

Demand for improving public schools and teacher preparation programs at institutions of higher education has precipitated a standards-setting movement in the United States in which schools, teachers, and teacher preparation programs are and will continue to be held accountable for meeting standards. This is a time in our educational history in which teachers are being forced to meet certain standards and criteria based on competency in their subject area and in educational pedagogy. With the passage of No Child Left Behind, teachers at all levels will be held accountable to meet new guidelines and standards.The purpose of this study was to analyze cooperating teachers’ ratings of the performance of student teachers graduating from North Dakota teacher preparation programs based on the INTASC (Interstate New Teacher Assessment and Support Consortium) model standards for beginning teachers and to determine if the cooperating teachers’ years of teaching experience, level of education, and total number of student teachers the cooperating teacher has had in his/her teaching career were predictors of the ratings. The INTASC principles include knowledge of subject, learning and human development, adapting instruction, strategies, motivation and management, communication skills, planning, assessment, commitment, and partnership.After the data (n = 103) were collected from an online survey entitled the North Dakota Student Teaching Survey, descriptive statistics based on each INTASC principle were displayed. The highest mean score was in the area of professional commitment and responsibility, and the lowest mean score was in the area of classroom motivation and management. Standard statistical methodologies were used to report if student teacher ratings were related to a cooperating teacher’s specific qualifications as implemented in this study. The performance rating of student teachers was indicated via selecting one response on a four-point Likert Scale. The respondents’ choices included the following criteria: 4 = Exceptional; 3 = Strong; 2 = Adequate; and 1 = Needs Improvement.Results indicated teacher experience to be a consistently significant predictor of the student teachers’ rating on the North Dakota Student Teaching Survey for the INTASC principles of knowledge of subject, learning and human development, adapting instruction, strategies, motivation and management, planning, assessment, commitment, and partnership. When combined with teaching experience, the number of student teachers a cooperating teacher had during his/her career also predicted the rating of student teachers for INTASC principles of knowledge of subject, strategies, and planning. Educational level was found to be a significant predictor of the student teachers’ ratings only for the INTASC principle of assessment. INTASC principle of communication skills was not a predictor of the student teachers’ rating.