|Intelligent K-Means Clustering in a Multiple Endpoint Environment|
The main success of QSAR predictive technology is mainly related to the modelling of the single activity/property endpoint in chemical space. Unfortunately an optimisation of the targeted endpoint may result in losing other desired properties, for example, toxicity is increased or solubility reduced. Because of this, attempts have been made in the last few years to model chemical space against multiple endpoints.
|Screening Solution: ActivityBase™|
Jonathan Davies and Andrew English
The data management needs of discovery biology are complex and varied. The experimental data that is captured, stored and analyzed ranges from high volume, routine screening data through to low throughput, non-routine test management data that underpins pre-clinical research. ActivityBase™ is a data management system that integrates research data in a structured and scalable environment, providing secure management of a discovery organization’s principle asset – data.
|Comparative Virtual and Experimental High-Throughput Screening for Glycogen Synthase Kinase-3b Inhibitors|
György M. Keser, Tímea Polgár, Andrea Baki and Györgyi I. Szendrei
Glycogen synthase kinase-3b (GSK-3b ) is a serine/threonine kinase that has recently emerged as a key target for neurodegenerative diseases and diabetes. As an initial step of our lead discovery program we developed a virtual screen to discriminate known GSK-3b inhibitors and inactive compounds using FlexX, FlexX-Pharm and FlexE.
|Communicating Drug Discovery Data Efficiently and Effectively|
Jonathan Davies and Andrew Lemon
In this poster, we present IDBS’ ActivityBase™ - a single, integrated framework that brings together biological and chemical information. The software integrates with Oracle®, the industry standard relational database and familiar Microsoft® applications such as Word and Excel. With all discovery data in one system, the communication of information between scientists is simplified - enabling better, faster decisions and the need for IT support to integrate disparate systems is eliminated.
|Microwave Accelerated Heterogeneous Catalysis – Flow-Through Reactor Concept and Application|
T. Glasnov, K. Mennecke, R. Cecillia, U. Kunz, A. Kirschning and C.O. Kappe,
Flow-through processes in organic synthesis become more important as an enabling technology for a cost effective and convenient method. This requires appropriate reactors with functionalities for organic reactions. In this project noble metal-loaded polymer/carrier reactors able to be operated in a microwave field were investigated. By application of a microwave field metal sites are heated whereas the polymer/carrier material remains transparent to irradiation.
|Achieving Ultra High Performance Screening|
David James Morris, Steve Mayhew and William Hoyland
High throughput (HT) and Ultra High Throughput (UHT) screening remains a valuable and necessary approach to modern drug discovery. Successful application of HTS requires accurate and meaningful handling of the experimental results. This means capturing vast data volumes generated by HTS and UHTS programmes and subsequent validation and verification. Decision making regarding HTS data can be supported via comprehensive and intuitive visualization of results.
|Study Management in Late Stage Discovery and Preclinical Research|
Glyn Williams and Paul Denny-Gouldson
Organizations need to streamline their operations by managing the entire lifecycle of an experiment - from design to final publication of data. Organizations require the full benefits of IP protection, with the ability to access a solution for data capture, reduction, statistical analysis, charting and data curation. Researchers want a familiar notebook interface that they can use to create and manage study reports and publish data to corporate warehouses and document systems.
|A Software-Aided Approach to Reducing the Synthetic Burdens of Lead Structure Optimization|
Sanjivanjit K. Bhal, Karim Kassam and Ed Kolovanov
Following the identification of a lead compound, the usual next step is optimization of that lead via slight structural modifications to improve or retain potency while simultaneously minimizing liabilities. Achieving this balance of required properties is a significant challenge. ACD/Structure Design Suite is a software tool that significantly helps the medicinal compounds that are expected to produce analogs with improved selected physicochemical properties.
|Medicinal Chemistry Tools: Making Sense of HTS Data|
Evgueni Kolossov and Glyn Williams
High throughput screening (HTS) is an expensive part of the drug development process. Increasing the efficiency and productivity of HTS is a key objective for today’s discovery organizations. Predictive technology can be used to direct the screening of compounds prior to synthesis. However, issues such as the small proportion (usually less than 1%) of hits that occur in a given assay, complicate the application of statistical analysis and predictive modeling to this data.