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At least 1,243 records · Page 69Linked to original sources
PubMed2000

Similarity searching in files of three-dimensional chemical structures: analysis of the BIOSTER database using two-dimensional fingerprints and molecular field descriptors

This paper compares the effectiveness of similarity measures based on two-dimensional fingerprints and on molecular fields for identifying pairs of bioisosteric molecules in the BIOSTER database. The results suggest that the two types of descriptor are complementary in nature, each finding some bioisosteric pairs that are not found by the other. This conclusion is confirmed by studies of groups of BIOSTER molecules that share the same activity characteristics, and by experiments that involve combining the two types of similarity measure.

Journal Article↗
PubMed2004

Identification and quantification of mineral precipitation in Fe0 filings from a column study.

Thermogravimetric analysis (TGA) combined with X-ray diffraction (XRD) was used to identify mineral phases and determine corrosion rates of granular iron samples from a 2-yr field column study. Similar to other studies, goethite, magnetite, aragonite, and calcite were found to be the major precipitated minerals, with Fe2(OH)2CO3 and green rust as minor phases. Based on TGA-mass spectrometry (MS) analysis, Fe0 corrodes at rates of 0.5-6.1 mmol kg(-1) d(-1) in the high NO3- (up to 13.5 mM) groundwater; this rate is significantly higher than previously reported. Porosity reduction was 40.6%-45.1% for the inlet sand/Fe0 interface and 7.4%-25.6% for effluent samples of two test columns. Normalized for treatment volumes, porosity loss values are consistent with studies that use high levels of SO4(2-) but are higher than those using low levels of corrosive species. Aqueous mass balance calculations yield corrosion rates similar to the TGA-MS method, providing an alternative to coring and mineralogical analysis. A severely corroded iron sample from the column simulating a 17-yr treatment throughput showed >75% porosity loss. Extensive porosity loss due to high levels of corrosive species in groundwater will have significant impact on long-term performance of permeable reactive barriers.

Calcium Carbonate↗
PubMed1997

Similarity searching in files of three-dimensional chemical structures: representation and searching of molecular electrostatic potentials using field-graphs.

This paper reports a method for the identification of those molecules in a database of rigid 3d structures with molecular electrostatic potential (MEP) grids that are most similar to that of a user-defined target molecule. The most important features of an MEP grid are encoded in field-graphs, and a target molecule is matched against a database molecule by a comparison of the corresponding field-graphs. The matching is effected using a maximal common subgraph isomorphism algorithm, which provides an alignment of the target molecule's field-graph with those of each of the database molecules in turn. These alignments are used in the second stage of the search algorithm to calculate the intermolecular MEP similarities. Several different ways of generating field-graphs are evaluated, in terms of the effectiveness of the resulting similarity measures and of the associated computational costs. The most appropriate procedure has been implemented in an operational system that searches a corporate database, containing ca. 173,000 3D structures.

Algorithms↗
PubMed2003

Not "filed away as finally dealt with".

This essay considers some historical, clinical, and personal dimensions of Sandor Ferenczi's contributions to psychoanalysis. It uses a clinical framework to develop a new perspective of the Freud-Ferenczi relation (and of its impact on the development of psychoanalysis), which despite smoldering conflict, persisted for twenty-five years and was Freud's longest-lasting intimate friendship. A case is made for the open, undefensive, experience-drenched basis of Ferrenczi's work to assure its continuing usefulness to the psychoanalyst of today, which, as is demonstrated, can lead in surprising directions.

History, 19th Century↗
PubMed2003

Image file interoperability for data protection, communication and trans-system connectivity.

DICOM (Digital Imaging and Communication in Medicine) is a set of international imaging standards developed for medicine and extended to incorporate other professions. These standards encompass primary digital and secondary capture images made for dental diagnostic procedures. The standards provide a basis of interoperability for digital system outputs, providing portability and reducing the danger of obsolescence that would render valuable diagnostic information impossible to display. The American Dental Association, through the activities of its Working Group 12.1, is promoting interoperability within DICOM as the industry standard for digital imaging in dentistry.

Computer Communication Networks↗
PubMed2005

How much attention does an event file need?

Attentional requirements for the spontaneous integration of stimulus and response features were analyzed. In line with previous findings, carrying out a prepared response to the onset of a stimulus created bindings between the response and the features of that stimulus, thereby impairing subsequent performance on mismatching stimulus-response combinations. Findings demonstrate that a stimulus gets bound to a response even if its presence is neither necessary nor useful for the task at hand, it follows rather than precedes the response in time, it competes with a task-relevant stimulus, and if the response is suppressed--but only if the stimulus appears close to the response's eventual execution or abandonment. A multiple-integration model is suggested that assumes that the integration of stimulus features in perception and of response features in action planning are local processes that are independent of stimulus-response integration, which presumably is triggered by the success of the perception-action episode.

Adult↗