IM - Solutions

Our Solutions

Here are examples of current work or custom solutions that we have produced for previous customers. We can offer these systems as part of a solution to your needs where appropriate. This is a small selection or the work we have done, as many customers prefer to retain rights to the software, and so details cannot be disclosed.

Instant JChem

Instant JChem is an enterprise cheminformatics workbench, based on the Marvin and JChem cheminformatics tools from ChemAxon. It provides the ability to easily create chemical databases and to search, visualise and edit the contents. Data can be imported and exported to common structure file formats such as SD files. Instant JChem is highly scalable, able to easily manage 100,000s of structures.

Instant JChem have an open and modular architecture, and will allow customers or VARs to extend it be developing their own modules.

	The grid view provides a chemical spreadsheet in which you can view and manipulate your data. Here a substructure search has been run and the results have the found substructure highlighted. Data is sorted by 3 columns.
	User can specify options for display. This shows the wide range of settings for structure display.
	Query tool allows specification of queries to filter your data. Powerful structure searching options are included.
	Powerful import and export wizards allow you to get file based data into and out of Instant JChem. This shows two steps of the file import wizard. The first image shows some of the options for creating a new chemical database and the second shows the ability to map fields in the input file to those in the database.
	The powerful Chemical Terms laguage can be used to to generate dynamic fields that update when a new structure is added or an existing one edited. Chemical terms allows definitions of calculated and predicted molecular properties (e.g. CLogP, Polar Surface area, H-bond donor/acceptor counts, rotatable bond counts) as well as application of filters such as Lipinski's rule of 5. In these screen shots a field for bioavailablity filter is being added.

Development of Instant JChem continues, with the target of becoming the leading cheminformatics workbench.

Instant JChem is developed by Informatics Matters, in collaboration with ChemAxon Kft, (Budapest, Hungary). It is sold and marketed by ChemAxon. Contact sales@chemaxon.com for details. Look here for a presentation about Instant JChem that was given at the ChemAxon user group meeting in June 2006.

LeadMarker

LeadMarker is an end-to-end chemical and biological data management solution that is designed to manage your drug discovery data starting from chemical registration, through sample and plate management, on to capturing and processing biological assay results and then reporting and analysing the data..LeadMarker contains the following modules:

chemMarker	Chemical registration. Single compound and library registration.
sampleMarker	Sample and plate management, plate reformatting.
assayMarker	Biological assay data acquisition, assay and screen management, generation of percent inhibition and IC50 results.

Below are some screen shots and details about chemMarker (click on the images to see bigger versions). Details of sampleMarker and assayMarker will be available shortly.

	Compounds can be registered using the web interface. All details of the compound can be specified. Where multiple batches containing same compound are registered they are assigned the same compound ID. Complete libraries can be registered using the SDLoader structShare plugin (see below). Database sizes of one million structures and over are supported. Full management of salts and mixtures is supported.
	chemMarker supports multiple modes of viewing data. This is the detail view, providing all information about a single batch.
	This is the table view, maximising the amount of information on the screen
	This is the grid view, providing a chemist centric view of data
	chemMarker can be searched by structure. Perfect, Exact, Sub-structure, Super-structure and Similarity searching is supported.
	The results of structure searches can be displayed with the location of the query sub-structure highlighted, and the structure oriented in the same way as the query structure
	The properties defined in chemMarker can be customised, allowing you to add additional properties according to your needs. Properties can have various data types (text, number, date...) and can be restricted to a defined list of values.
	Data can exported as an SD file allowing you to work with it in other applications.

structShare

structShare is a simple chemical spreadsheet tool that can be used to process, view and manage structural, textual and numerical data. A simple use would be for viewing the contents of a SD file, but its utility is much broader and its plug-in architecture allows for ready extension. Some screen shots of structShare are shown below (click on the images to see bigger versions).

	The structShare spreadsheet can manage in excess of 100,000 structures and their properties, unlike Excel based solutions that are typically used in the sector. Multi-column sorting is supported. Data can be organised into projects, and each project can contain multiple datasets.
	A plug-in architecture allows for ready extension, Here the SDLoader plug-in is being used to load a library into the chemMarker module of LeadMarker.

Please contact us if you need more information on LeadMarker or structShare.