Chemselector

High performance searching of large chemistry datasets

Dotmatics Chemselector manages very large chemistry datasets with fast search and trivially simple maintenance/update.  It has a modern user interface focused on browsing and filtering for molecule, reagent and sample selection. The available eMolecules+ for Chemselector dataset provides access to highly curated eMolecules sourcing data. 

What it does

  • Chemselector
    • High performance chemical searching, filtering and selection designed to support critical medicinal and synthetic chemistry workflows including
      • building block selection
      • fragment set design
      • screening molecule selection for scaffold hopping
      • chemical series validation for hit to lead campaigns ("SAR by catalog")
    • Uses Dotmatics provided datasets such as eMolecules+ for Chemselector and ChEMBL for Chemselector,  or datasets built in-house from corporate or public databases
  • eMolecules+ for Chemselector
    • A sourcing dataset of over 20 million compounds and 8 million unique chemical substances with availability, pricing and packaging information from hundreds of suppliers using data curated by eMolecules
    • Provides additional information to the eMolecules source data to enhance searching, including deprotected structures, calculated physicochemical properties and structure classes
    • Simple monthly updates provide the latest eMolecules  supplier and catalog data

Benefits

  • Chemselector
    • Performance - very high performance chemical searching designed for very large (multimillion) compound datasets
    • Simplicity - datasets are stored, indexed and searched as files on the app server. No databases or cartridges to install or maintain. Updates are as simple as replacing the dataset files with the latest versions
    • Intuitive - simple modern user interface designed for search, filtering and selection of molecules and samples
    • Secure -  bring public data sets in house or onto secure cloud to avoid sending confidential queries to public websites
    • Accessible - web based for ease of deployment and access on premise or on cloud
  • eMolecules+ for Chemselector
    • Quality – the eMolecules source data ensures only in-stock or synthesized compounds from credible vendors are listed
    • Up-to-date – the data is updated monthly to ensure current availability, sizing, and pricing data
    • Searchable – powerful searches and filtering across eMolecules sourcing and augmented data and  such as the deprotected structure, compound classes and physicochemical properties
    • Integrated – selected compounds can be sent to Reaction Workflows as reagent sets for library enumeration or Vortex for advanced selection

    Key Features

    • Chemselector
      • Very high performance exact, substructure, similarity and match molecular pair chemistry search
      • Filtering by properties, substructures and, where appropriate, packaging information
      • Simple distibution and update of datasets by replacing a file on the application server
      • Workflow oriented to selection of molecules/reagents and packages and collection into carts for purchasing or further processing
      • Fully integrated with Vortex and Reaction Workflows
      • Use with available datasets from Dotmatics or build your own datasets from corporate or public data 
      • Designed to bring large public datasets in house (on-premise or secure cloud)
    • Available Datasets
      • eMolecules+ for Chemselector - Sourcing of building blocks and screening compounds
        • 8 Million unique chemical substances and 20 million compounds
        • Protected and deprotected versions of the chemical structures
        • Accurate and up-to-date availability, supplier, price and packaging information
        • eMolecules data is augmented with compound class and physiochemical properties, matched molecular-pairs data
        • Create lists of compounds for procurement through existing corporate systems or using eMolecules fulfilment services
      • SureChEMBL for Chemselector - a publicly available large-scale resource containing more than 17 million (CHECK THIS IN OUR VERSION) compounds extracted from the full text, images and attachments of patent documents
      • ChEMBL for Chemselector - 1.7 million structures abstracted from the primary published literature
      • ChEMBL for Chemselector - 9000 structure subset of ChEMBL of known drugs
      • PubChem -  database of literature chemical molecules and their activities against biological assays