Benchware DataMiner

Support for Chemical & Biological Data Analysis

Overview

Benchware^® DataMiner offers functionality dedicated to the understanding of chemical and biological data for the bench scientist. Combining a molecular spreadsheet with SAR table analysis, structure searching, property calculation and graphing, DataMiner provides for all the chemobiological analysis needs of the medicinal chemist from basic browsing of structure files to full blown SAR. Analysis of large datasets (up to the largest HTS screens) for the selection and prioritization of promising series is enabled through DataMiner’s HTS component. Advanced scientific techniques for automated fragment based data mining (SAR rules) and visualization of SAR landscapes (SAR maps) provide intuitive feedback on important structural characteristics for bioactivity combining the strengths of sub-structural and descriptor based approaches.  Predictive QSAR models can be developed quickly and easily through the HQSAR component, based on novel, well accepted science. QSAR models can be employed as a predictive tool during lead optimization or an indicator of strong biological signals amongst related chemical structures in lead identification and hit to lead stages of drug discovery. Benchware DataMiner provides vital capabilities for all stages of the discovery process and can be scripted to adjust to specific research requirements and used as a component of the KNIME™ workflow engine.

Benchware DataMiner Brochure (180k)

Datasets can be explored in Benchware DataMiner using spreadsheet, scatter plots, histograms, correlation coefficients, and advanced visualization such as similarity maps and bull's-eye plots for high-throughput sceening data analysis

Key Benefits

• Molecular spreadsheet for browsing and general data analysis of chemical structures and related biological data
• SAR table generation allows the detailed study of the structural changes on biological end points
• SAR maps allow users to visualize structure activity landscapes from the high throughput screen level down to individual chemical series
• SAR rules technology automatically mine chemical and biological datasets for substructures (and combinations of substructures) that are indicated in compounds with desirable biological properties
• Comprehensive tools for the management, manipulation, and prioritization of chemical series for further research
• Prediction of biological activities and prioritization of chemical series based on statistically robust, rapidly calculated QSAR models