StarDrop's glowing molecule provides visual link
between chemical structure and predicted toxicities

Optibrium™, a provider of software solutions for drug discovery, announces the availability of a range of models to help predict the toxicity of potential new compounds. Optibrium has generated a range of Quantitative Structure Activity Relationship (QSAR) models of key toxicity endpoints, based on data made available by the US Environmental Protection Agency (EPA) as part of its Toxicity Evaluation Software Toolkit (T.E.S.T.). The toxicity prediction models were built with the Auto-Modeller™ module of the newly launched StarDrop™ 5 and are available to all StarDrop users free-of-charge.

Whether compounds are intended as drugs, cosmetics, agrochemicals or for other industrial applications, it is essential to understand their potential to cause toxic effects. Understanding this can allow scientists to prioritise chemical structures for further research or identify the most appropriate downstream experiments to confirm their safety. However, the ability to predict toxicities in compounds can be extremely challenging. Models have a high degree of uncertainty in the predictions they make due to the complexity and variety of chemical and biological mechanisms that lead to toxicities.

StarDrop, from Optibrium, is an interactive platform that guides scientists to make decisions on the design and selection of high quality compounds with the aim of achieving an optimal balance of properties.  StarDrop provides an ideal environment for application of toxicity models to the selection of compounds. Its probabilistic scoring algorithm allows predictive models of toxicity to be used, while explicitly taking into consideration the uncertainty in each prediction.  This ensures that uncertain predictions are not given undue weight, relative to other data, when prioritising compounds that are more likely to have an appropriate balance of properties. As a result, compounds which are more likely to be toxic are efficiently identified, improving lead optimisation. The unique Glowing Molecule™ feature within StarDrop offers an innovative visualisation that highlights regions of a compound with a significant influence on a predicted property. As a result, this provides a link between the predicted toxicity and the chemical mechanism and guides users in the redesign of compounds with improved safety.

"These predictive toxicity models complement the range of properties that can already be predicted with StarDrop's ADME QSAR module. As they're based on public-domain data sets, we're pleased to offer them free-of-charge to all of our users." comments Dr. Matthew Segall, CEO of Optibrium. "Many of the toxicity prediction models developed with the use of StarDrop are particularly relevant to potential environmental pollutants. This illustrates the usability of StarDrop not just for drug discovery applications, but for industrial, agrochemical or cosmetic applications."

The toxicity prediction models conform to the Organisation for Economic Cooperation and Development (OECD) principles for validation of QSAR models for regulatory purposes and have also been found to perform equivalently or better than the EPA T.E.S.T. models on the same validation sets. All models were built automatically with StarDrop's Auto-modeller module, illustrating that the Auto-Modeller is capable of building models that compare favourably with those created with more 'manual' methods.

Optibrium Ltd in profile
Optibrium is dedicated to providing software to guide decisions involving complex, uncertain data in an intuitive way. Based in Cambridge, UK, Optibrium has a global customer base ranging from top-ten pharmaceutical companies to small biotechs and academic groups. Our mission is to continue to develop new technologies that will optimise project strategy, reduce wasted molecules and experiments, shorten timelines and improve the quality of candidate compounds for our clients. Optibrium's primary product, StarDrop, is focused on the drug discovery industry, helping guide scientists to make decisions in the design and selection of high quality drug candidates.

Visit the online community for further discussions on improving the productivity of drug discovery, website: www.optibrium.com/community  Refer to page 281

Thermo Fisher Scientific improves vehicle
safety testing with new Fogging Test System

The new Thermo Scientific Horizon FTS (fogging test system) provide manufacturers with an enhanced ability to define suboptimal materials prior to vehicle completion, reducing the potential for legal and safety issues following vehicle release into the market. Reliable and easy to use, the Horizon FTS boosts workflow and productivity by allowing rapid testing of materials in the design phase, reducing vehicle production time and increasing cost-effectiveness.

Two models, AC-FTS and PC-FTS, maintain consistent, accurate and repeatable test conditions, producing results that fulfil the requirements of the Deutsches Institute für Normung (DIN), Society of Automotive Engineers and International Organization for Standardization for testing the out gassing of materials in motor vehicles. 

The fogging test is used to assess the evaporation of volatile organic compounds (VOCs) from the soft PVC, leather and textiles used in vehicle manufacture. Extreme temperatures can cause release of VOCs, which condense on the windshield and windows and can obscure a driver's vision, creating a dangerous driving condition. The DIN standards have been developed using Thermo Scientific instruments and represent the official word in fogging safety. In accordance with DIN 75201, Thermo Fisher developed the Horizon FTS to measure VOC condensation by reflectometric (deposition on glass) and gravimetric (weight of material deposited) methods, making it a complete system for these vital safety tests.

Thermo Fisher is a world leader in producing reliable, consistent fogging test systems with applications in the automotive, textiles, academic, aviation, marine and rail manufacturing industries. The Horizon FTS system is an important innovation in safety testing.

For further information, e-mail: marketing.informatics@thermofisher.com or view website: www.thermoscientific.com/informatics  Refer to page 238 

The Olympus XLPLN25XSVMP SCALEVIEW objective
lens with 4mm working distance for deep biological imaging: 
Look deep into your samples, without the need for sectioning

Olympus' XLPLN25XSVMP SCALEVIEW 25x objective lens (NA 1.0) for the deep imaging of thick biological samples, is a revolutionary SCALEVIEW approach developed in collaboration with the RIKEN Brain Institute in Japan, where it allowed researchers to create highly accurate 3D structural representations of brain tissue. Until now, the use of such samples has been limited by the effects of tissue opacity and light scattering. To counter this, the new objective has a super-long-working-distance of 4mm and works alongside Olympus's new SCALEVEW-A2 clearing agent, which renders samples nearly translucent while preserving fluorescent signals. Image quality, sharpness and brightness are then maximised as the objective is optimised to match the refractive index properties of the clearing agent. When used as part of a complete Olympus FluoView FV1000MPE multiphoton system, the new objective makes it possible to peer deeper into samples than ever before, allowing you to generate truly insightful results from intact specimens.

The image shows a 3D representation of YFP-expressing neurons in an excised mouse hippocampus, created using images captured with an Olympus FluoView FV1000MPE multiphoton microscope system using an XLPLN25XSVMP SCALEVIEW objective lens (image provided courtesy of Hiroshi Hama and colleagues at the RIKEN Brain Science Institute, Japan).

The SCALEVIEW 25x objective and SCALEVIEW-A2 reagent are designed to boost the capabilities of multiphoton microscopy, allowing accurate reconstructions up to a depth of 4mm to be generated using fluorescent markers. Previously, the investigation of thick or complex samples such as brain tissue had required that analysis be carried out using thin tissue sections. Mechanical slicing of tissue into very thin sections requires elaborate protocols and challenging data reconstruction methods to visualize exactly how the slices fit together. By clearing formalin-fixed tissues and allowing light to pass through the sample, the SCALEVIEW-A2 reagent minimises the need for sectioning, allowing the user to generate insightful data that more accurately reflects the true internal structure of a complex specimen. Using the technique, true 3D representations can be created, without the need for complex interpolation, predictive algorithms or guesswork.

To maximise the advantages provided by the SCALEVIEW-A2 clearing solution, Olympus has released the SCALEVIEW 25x objective, which has been specifically designed for deep imaging. This dedicated multiphoton objective with an ultra-long working distance enables the high-precision imaging of transparent biological specimens to a depth of 4mm. The objective is equipped with a correction collar and is optimised to work best with the SCALEVIEW-A2 reagent (refractive index 1.38), facilitating the production of detailed, crisp images. As part of a complete system, the new SCALEVIEW approach integrates seamlessly with Olympus's FluoView FV1000MPE multiphoton microscopes and the FV10-ASW software v3.1, providing the power to visualise 3-dimensional structures at unprecedented depths in morphologically intact tissue.

For further information, e-mail: microscopy@olympus-europa.com or view website: www.microscopy.olympus.eu   Refer to page 242

Enhanced the application range of its Strainer bags to include sterile processing of tissue samples for primary cell preparation

Seward Limited, manufacturer and developer of the world leading, patented Stomacher® Paddle Blender range, has further enhanced the application range of its Strainer bags to include sterile processing of tissue samples for primary cell preparation. Gamma irradiated sterile and available in a range of sizes, the Strainer bags are fully compatible with all laboratory paddle blenders, including Seward's Stomacher® 80 Biomaster range. As the Strainer bags are effectively small, fully containable units which are easily used in a sterile environment, this has enabled new applications in cell culture.

The 0.5 mm pore size of the integrated, robust strainer element within the Seward Strainer bag generates a uniformly homogenous cell suspension. This allows the cells' passage through the pores of the central straining matrix and prevents contamination with undigested extracellular material which can block pipettes. Produced to provide a sterile, secure environment for the preparation of single cell suspensions, the Strainer bag is ideal for the individual processing of a large number of samples.

The Strainer bags are an adaptable and useful technology which can increase the efficiency of the preparation of primary cells from digested tissues. "The new life-science applications of our robust Strainer bag technology represent the continuing, customer oriented, development to which Seward is committed," said Stuart Ray, Technical Director, Seward Ltd. "Cell scientists can simplify their primary culture preparations by straining the processed tissues to ensure trouble-free pipetting, whilst also increasing the viability of the cells produced as the end product."

For further information, view website: www.seward.co.uk  Refer to page 249 

Sharpshooting your chromatography method
development with Thermo Fisher Scientific Inc.

Thermo Fisher Scientific Inc., the world leader in serving science, enables analysts to quickly and simply obtain technical advice to help resolve common problems with Liquid Chromatography (LC), Gas Chromatography (GC) and Solid Phase Extraction (SPE) protocols. The interactive "Troubleshoot an issue" tool is available on the Thermo Scientific Chromatography Resource Center (CRC) and brings easy-to-access technical expertise to your computer. Simply identify the issue from the list of common symptoms, for help in finding the common causes and solutions.

For further information, view website: www.thermoscientific.com/crc to access the "Troubleshoot an issue" tool, for rapid access to help with LC, GC and SPE applications from the experts at Thermo Fisher Scientific.  Refer to page 238