Finding the Rules for Successful Drug Optimization
9 Dec 2013Drug discovery is widely recognised as a process of multi-parameter optimisation, with the objective of finding compounds that meet a profile of many property criteria. These will depend on the ultimate therapeutic goal of the project and are typically chosen based on the subjective opinion of the project team. However, analysis of historical data can help to guide the determination of the most appropriate profile. In this article we describe computational approaches, described a described as rule induction, that enable an objective analysis of complex data to objectively identify multi-parameter rules that distinguish compounds likely to be successful for a project’s goal.
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StarDrop 5 - Drug Discovery Software
OptibriumStarDrop is a suite of software that helps you to deliver optimally balanced, effective drugs - fast StarDrop works by evaluating complex data, which is often uncertain because of experimental variability or predictive error. In scoring this data, it brings confidence and intuitive simplicity to decision-making: guiding and validating the direction you take and which compounds you prioritise. Its instantly interactive tools then enable you to efficiently explore ways to further improve your chosen chemistries.Highly visual and easy-to-use, StarDrop also works with your existing IT systems to integrate a multiplicity of data sources. The latest release, version 5.5, comes with extensive data visualisation tools, which now include interactive 3D scatter and chemical space plots.StarDrop's modules include predictive ADME models, P450 metabolism prediction, automatic model building, application of 3D SAR based on Cresset's Field technology, knowledge based toxicity prediction through Derek Nexus while the Nova module can be used for automatically generating new compound ideas in parrallel with the BIOSTER database.StarDrop 5 - Drug Discovery Software Features: Probabilistic Scoring Chemical space Glowing Molecule Data visualisation R-group analysis StarDrop 5 Optional Modules: ADME QSAR Auto-Modeller Nova BIOSTER P450 torch3D Derek Nexus MPO Explorer