BACKGROUND The current chemical space of known small molecules is estimated to exceed 1060 structures. Though the largest physical compound repositories contain only a few tens of millions of unique compounds, virtual screening of databases of this size is still difficult. In recent years, the application of physicochemical descriptor-based profiling, such as Lipinski's rule-of-five for drug-li...

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The use of propensity score methods (Rosenbaum and Rubin, 1983) have become popular for estimating causal inferences in observational studies in medical research (Austin, 2008) and in the social sciences (Thoemmes and Kim, 2011). In most cases however, the use of propensity score methods have been confined to a single treatment. Several researchers have suggested using propensity score methods ...

The questions that any new critical edition invite are: why is there a need for it and what does it offer that earlier editions do not? In light of the publication history of Mahler’s Fifth Symphony (which began in 1904) and the recent appearance of this score, these questions can be answered relatively easily. But it is also true that, for a variety of reasons, this work has entered the public...

A better knowledge of the amino acid composition of foods commonly consumed in different regions is essential to calculate their scores and, therefore, to predict their protein quality. This paper presents the amino acid composition, amino acid score and in vitro protein digestibility of fifteen foods that are commonly consumed in Northwest Mexico. The foods were prepared by the traditional met...

occupational asthma. The area between the curves (ABC score) of peak expiratory flow on days at and away from work. Chest 2009; 135: 307–314. 4 Yan K, Salome C, Woolcock AJ. Rapid method for measurement of bronchial responsiveness. Thorax 1983; 38: 760–765. 5 Jarvis J, Seed MJ, Elton R, et al. Relationship between chemical structure and the occupational asthma hazard of low molecular weight org...

Lateral epicondylitis is a commonly made diagnosis for general practitioners and orthopedic surgeons. Corticosteroid injection is a mainstay of early treatment. However, conflicting evidence exists to support the use of steroid injection, and no evidence in the literature supports an injection technique. Nineteen patients diagnosed with acute lateral epicondylitis were evaluated to compare the ...

The BioCreative V.5 challenge focused on the recognition of chemicals and gene mentions in medicinal chemistry patents. For participation in the chemical entity (CEMP) and gene and protein (GPRO) recognition tasks, we used the concept recognition framework Neji and applied a machine-learning strategy using a optimized feature set. Our best submissions achieved an F-score of 86.6% for the identi...

This article reviews measures for evaluating the effectiveness of similarity searches in chemical databases, drawing principally upon the many measures that have been described previously for evaluating the performance of text search engines. The use of the various measures is exemplified by fragment-based 2D similarity searches on several databases for which both structural and bioactivity dat...

We describe the annotation of chemical named entities in scientific text. A set of annotation guidelines defines 5 types of named entities, and provides instructions for the resolution of special cases. A corpus of fulltext chemistry papers was annotated, with an inter-annotator agreement score of 93%. An investigation of named entity recognition using LingPipe suggests that scores of 63% are p...