PIx: An Integrated Pharmacophore Informatics System for Analysis and Identification of Relations between Structures, Activities and Molecular Properties in High-Throughput Screening Data

Presentation: P01001

Session: Cheminformatics, Library Design and Virtual HTS - Poster Session

Stefan M. Mundt, Roger M. Brunne, Andreas Göller, Michael W. Härter, Peter G. Nell and Joachim Mittendorf,
Bayer HealthCare AG,
William J. Scott, Jill E. Wood and Michael Brands,
Bayer HealthCare Co.

Presenting Author: Stefan Mundt, Bayer HealthCare AG - Germany

    To facilitate early drug discovery processes, Bayer has introduced an integrated Pharmacophore Informatics (PIx) platform into its workflows from HTS to lead optimization. It is available to Bayer scientists worldwide through a single desktop application. PIx provides shared workspaces organizing project-related and decision-tracking information, and a data query system for biological activity data, incl. HTS, and chemical structure data. In addition, powerful tools for interactive data analysis are provided, that are tailored to support lead discovery and SAR exploration.

    The central element for visualization and analysis is a worksheet that contains enhanced structural spreadsheets, grid viewers, 2D and 3D-charts and graphical user interfaces for data clustering. This worksheet is connected to a compute engine framework providing mathematical, statistical and chemoinformatic tools.

    The presentation will focus on novel pharmacophore identification methods developed to identify structure-activity relationships and pharmacophores within either fragments or complete molecules and moreover help to uncover weak leads and structurally-relevant motifs.


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