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Automated site-directed drug design: the generation of a basic set of fragments to be used for automated structure assembly.

If a method is to be developed to assemble putative ligand structures in site-directed drug design, from molecular graphs generated in the site, then basic building blocks are needed. Structure assembly is a combinatoric process that needs to be optimised if it is to be tractable. What has to be determined is whether small molecular fragments can have transferable properties from one molecule to another. In this paper we determine all possible combinations of 3-, 4- and 5-atom aliphatic fragments from a small set of atoms H, C, N, O, F or Cl. The frequency of occurrence of these candidate fragments is searched for in the Cambridge Structural Database. A similar analysis is performed on charged fragments. A more restricted search is carried out for P and S and aromatic structures. A basic set of fragments can be derived that have a significant frequency in known crystal structures. The transferability of fragment properties is discussed in subsequent papers.

Computer-Aided Design↗

Automated analysis of living cells through the quantitative use of automated phase contrast microscopy.

A simplified theory of image formation in phase contrast microscopy is presented. It is shown that the phase shift induced in light (related to the refractive index) by the observed object can be reconstructed, point by point, from the phase-contrast digitally sampled image through an appropriate algorithm. This allows one to make quantitative observations on unstained, living cells.

Animals↗

Time to defibrillation: a controlled laboratory study comparing three automated and semi-automated defibrillators.

Currently there are three vendors marketing first-responder defibrillation units. Each vendor's unit has its own distinct features, advantages, and disadvantages, making the selection of one vendor's unit a complex decision. However, two critical performance criteria upon which a decision to choose one vendor's unit over another could be 1) differences in dysrhythmia recognition sensitivity and specificity and 2) time to delivery of a defibrillation shock. While there appears to be evidence suggesting no significant differences between the three units in terms of dysrhythmia recognition, there do not appear to be any controlled 'time-to-defibrillation' studies. The purpose of this study was to determine if, under controlled conditions, any performance differences existed between these three units in time to delivery of a defibrillation shock. The results of this study suggest that there are no pragmatic differences between the three defibrillation units. In the absence of time-to-defibrillation differences, EMS systems managers can place more emphasis on other features so as to better address the needs, concerns, and resources of their system.

Arrhythmias, Cardiac↗

Brain MRI lesion load quantification in multiple sclerosis: a comparison between automated multispectral and semi-automated thresholding computer-assisted techniques.

Brain magnetic resonance imaging (MRI) lesion volume measurement is an advantageous tool for assessing disease burden in multiple sclerosis (MS). We have evaluated two computer-assisted techniques: MSA multispectral automatic technique that is based on bayesian classification of brain tissue and NIH image analysis technique that is based on local (lesion by lesion) thresholding, to establish reliability and repeatability values for each technique. Brain MRIs were obtained for 30 clinically definite relapsing-remitting MS patients using a 2.0 Tesla MR scanner with contiguous, 3 mm thick axial, T1, T2 and PD weighted modalities. Digital (Dicom 3) images were analyzed independently by three observers; each analyzed the images twice, using the two different techniques (Total 360 analyses). Accuracy of lesion load measurements using phantom images of known volumes showed significantly better results for the MSA multispectral technique (p < 0.001). The mean intra-and inter-observer variances were, respectively, 0.04 +/- 0.4 (range 0.04-0.13), and 0.09 +/- 0.6 (range 0.01-0.26) for the multispectral MSA analysis technique, 0.24 +/- 2.27 (range 0.23-0.72) and 0.33 +/- 3.8 (range 0.47-1.36) for the NIH threshold technique. These data show that the MSA multispectral technique is significantly more accurate in lesion volume measurements, with better results of within and between observers' assessments, and the lesion load measurements are not influenced by increased disease burden. Measurements by the MSA multispectral technique were also faster and decreased analysis time by 43%. The MSA multispectral technique is a promising tool for evaluating MS patients. Non-biased recognition and delineation algorithms enable high accuracy, low intra-and inter-observer variances and fast assessment of MS related lesion load.

Analysis of Variance↗

Database system, AFoDas/AVODAS, on indoor air organic compounds in Japan. Automated Formaldehyde Data Acquisition System. Automated VOC Data Acquisition System.

Building designers, engineers and occupants often need to estimate the organic compounds' levels in buildings. In order to satisfy the requirement, a web-based database, named AFoDAS/AVODAS database system is developed. The database consists of six databases for managing indoor air organic compounds' levels and building's environmental conditions. The database includes the monitoring results of about 1422 homes. The database allows users to (1) input their monitoring results to the database; (2) browse, search and query the database by a single or combinations of criteria for various query parameters such as building category, ventilation system, environment category, and compound names; and (3) estimate the organic compounds' levels resulting from various buildings and environmental conditions. This paper describes the functionality, database structure and major features of the user interface system of the database.

Air Pollution, Indoor↗

Automated blood pressure determination during exercise test. Clinical evaluation of a new automated device.

The accuracy and reproducibility of a new automatic device (P) specially designed for noninvasive blood pressure monitoring during the exercise stress test were evaluated in 50 consecutive subjects (34 normotensives and 16 hypertensives). Automatic measurements were compared with those taken by a sphygmomanometer (RR). A good agreement between systolic pressure values obtained by the two methods was found (RR 159 +/- 30 mmHg, P 158 +/- 28 mmHg, mean difference = -1.53 +/- 13 mmHg, p = 0.166, ns). On the contrary the new device significantly underestimated diastolic pressure values (RR 89.3 +/- 13 mmHg; P 84 +/- 13 mmHg, mean difference -5.37 +/- 9.3, p < 0.001). In conclusion the new device seems able to measure systolic but underestimates diastolic blood pressure both in hypertensives and in normotensives during the effort test.

Adult↗