Combinatorial Chemistry & High Throughput Screening - Volume 16, Issue 3, 2013

The half maximal inhibitory concentration (IC50) has several limitations that make it unsuitable for examining a large number of compounds in cytotoxicity studies, particularly when multiple exposure periods are tested. This article proposes a new approach to measure drug effectiveness, which allows ranking compounds according to their toxic effects on live cells. This effectiveness measure, which combines all exposure ti Read More

The Lankenau Institute for Medical Research Chemical Genomics Center, Inc. has developed a new (patents issued and pending) Nanotube Automated Repository System (NARS) for dynamic storage of millions of ‘single-shot’ samples stored in a new monolithic microtiter-storage tube plate of our own design we call ‘nanotubes.’ We have integrated the NARS with customized software to efficiently access up to 10,000,0 Read More

Databases and exchange formats describing biological entities such as chemicals and proteins, along with their relationships, are a critical component of research in life sciences disciplines, including chemical biology wherein small information about small molecule properties converges with cellular and molecular biology. Databases for storing biological entities are growing not only in size, but also in type, with many simil Read More

Positive allosteric modulators (PAMs) of receptors represent a class of pharmacologic agents having the desirable property of acting only in the presence of cognate ligands. Discovery and optimization of the structure activity relationships of PAMs is complicated by the requirement of a second ligand to manifest their action, and by the need to quantify both affinity and intrinsic efficacy. Multivariate regression analysis is a Read More

In this study, we present a model whereby a fragmentation of arsenic hydride in a rectangular dielectric barrier discharge (DBD) atomizer is investigated. The aim is to elucidate the distribution of the intermediates species and generated free analyte atoms along atomizer channel, which is required to decide the optimal position for spectrometric data acquisition. Simulation results indicate that formation of intermediate s Read More

The aim of this study was to develop an in silico Quantitative Structure Activity Relationship (QSAR) model capable of predicting partitioning of pesticides into breast milk from their respective chemical structures. A large data set of 190 diverse compounds, including drugs and their active metabolites (87%), and pesticides (13%) with experimentally derived milk/plasma (M/P) ratios taken from the literature, was used to trai Read More

Development of calcium channel blockers is attractive, but has in the past been hampered by lack of high throughput electrophysiological technology. This limitation has been overcome by the implementation of automated patch clamp systems that allow identification of state-dependent compounds, which preferentially target pathologically overactive channels. We recently presented a fluorescence-based high Read More

Molecular hybridization approach was used to synthesize substituted 2-(2-(4-aryl oxy benzylidene) hydrazinyl)benzo thiazole derivatives with 2-hydrazinobenzothiazole and 4-(alicycli/aryl/biaryl/heteroaryl oxy)benzaldehyde as new anti-TB agents. The synthesized compounds, when tested against H37Rv strains of Mtb using Resazurin Microtitre Assay (REMA) method, showed promising activity (MIC 1.35-36.50μg/mL). 6-chlor Read More