Dotmatics for Chemicals and Materials Innovation

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.

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

Dotmatics Cascade manages the requesting and assignment of laboratory tasks, and tracking the progression of samples, across multiple teams within an organization or across a collaborating network.

• Dotmatics Cascade allows organizations to define available services, such as assay execution or analysis and the associated scientific team
• Scientists create requests for services and submit compounds Service managers manage, group and assign requests for execution
• Service team scientists accept requests, create and autopopulate experiments to execute them
• Teams can see request status and monitor compound or sample progression

Dotmatics Reaction Workflows is a graphical environment that enables scientists to build and execute data processing workflows to perform common cheminformatics tasks, such as library enumeration, structure normalization and compound profiling. Users build workflows in a drag-and-drop environment by selecting and connecting nodes that provide inputs (e.g a list of reagents) and outputs (e.g. view in Dotmatics Vortex) or perform actions (e.g. perform a reaction), configuring them with data and then executing the workflow to produce results. Many different tasks can be configured including:

• Synthetic library enumeration for an ELN experiment
• Virtual library enumeration and profiling for virtual screening
• Structure normalization for registration
• Idea generation via lead hopping or to avoid liabilities
• Chemistry file clean up

Dotmatics Inventory is a fully searchable sample and materials inventory that tracks chemicals, biologics, instruments and associated data across a hierarchy of locations and manages the dispensing and plating workflows, as samples are moved through an R&D process.

• Defines a hierarchy of storage locations for an organization
• Track samples in containers such as bottles and plates in those storage locations
• Manages research materials, reagents and assets
• Manages the aliquoting and dispensing workflows to distribute samples for testing
• Maintains a full audit trail
• Allows for searching and reporting on inventory information alongside other corporate data

Dotmatics Pinpoint is a chemical cartridge for indexing and searching chemistry within Oracle databases.

Pinpoint enables indexing of chemical structures, calculations of physical chemical properties and substructure searches within an Oracle database. It is used to support structure searching with Dotmatics Browser, check for structural uniqueness and register molecules in Dotmatics Register, and store and search chemical reactions in Dotmatics Studies Notebook.

Dotmatics Elemental is a chemical sketcher that enable scientists to draw, edit and save structures and reactions, and calculate properties.

• Sketch molecules, reactions and structure queries
• Calculate chemical properties
• Available as a fully-featured desktop application, iOS app or lightweight JavaScript plugin for sketching in-line in webpages

Dotmatics Register is a web-based compound and batch registration system used to maintain corporate chemical registration and reagent databases.

• Captures chemical structure and associated data for newly synthesized or acquired compounds
• Determines uniqueness and assigns new corporate IDs and/or new batch/lot IDs
• Allows for single compound or batch registration
• Allows registration from its own UI or from an ELN (Dotmatics or third party)