Services
- Compound Sourcing
- Library Design
- Custom Synthesis
- KNIME Nodes
- Building Blocks for Library Synthesis
- 3D Chemical Spaces
- Chemspace API
- Integration Solutions
Compound Sourcing Service
Reliable vendors and producers
We set up productive and trusted relationships with our vendors and take care of all communication and effective sourcing of the compounds from them.
One-stop shop for your research projects
We offer access to our huge catalogs of commercially available compounds:
- 650K+ In-stock Building Blocks
- 7.5M In-stock Screening Compounds
- 400K Liquid stock collection of compounds available for cherry-picking
- Pre-plated libraries (targeted, focused, customized libraries)
- Billions of Make-on-Demand Analogs to In-stock Compounds
- 486K+ Biologics, including antibodies and proteins.
Full support at each step of compound sourcing
We follow a well-established workflow meeting all customer demands:
- Sourcing from more than 140 vendors worldwide
- Preparation of optimal quotes based on the best ratio of compound prices, lead time, supplier discounts, delivery costs, customs duties, and formatting
- Selection of the compounds based on customer requirements and using various chemoinformatic/molecular modeling approaches
- Communication with the suppliers
- Assistance with compound management (reformatting, custom vials/plates, reweighting, preparation of DMSO solutions)
- Arranging logistics process at all steps
- Customs clearance support
- Tracking all the steps of compound ordering
- Single and partial shipments
- Consolidated shipment and drop ship directly from the supplier.
Full-Time Equivalent-based Service (FTE)
We offer custom-based workflow:
- Dedicated account and sourcing managers
- Analysis of customer project strategy and workflow
- Development of sourcing strategies managing multiple suppliers
- Selection and evaluation of suppliers and maintenance of contracts
- Sourcing and ordering compounds and services, order management, logistics
- Full support and tracking all steps of the compound sourcing process.
Library design and acquisition
We assist with:
- Library design
- Various chemoinformatic/molecular modeling calculations
- Full compound management support
- Hit re-supply.
If you have a question, please contact us at [email protected]
Library Design
Chemspace's Delivering Discovery Solutions™ offers library design to help researchers identify new hits and improve hit rates in HTS campaigns.
We propose flexible collaboration business models tailored to meet all your needs and budget.
Delivering Discovery Solutions™ in library design has three main approaches:
Cheminformatics approach
We use key molecular and structural features, such as molecular weight, hydrogen bond donors/acceptors, etc., to design diversity-oriented libraries, drug-like libraries, lead-like libraries, fragment libraries, - among many others.
Target-based approach
With 3D structural information about a particular biological target or family of targets, we can use molecular docking to predict the binding affinity of the putative ligands. This makes the above virtual screening approach one of the most powerful techniques to “cherry-pick” the most promising compounds out of a billion-sized Chemspace catalog.
Ligand-based approach
When 3D structures of a particular biological target are unavailable, we can design a focused library based on the known binders
Library Synthesis
Chemspace's Delivering Discovery Solutions™ provides library synthesis through our valuable chemistry partners to support drug discovery projects. We offer flexible collaboration business models to meet your requirements and fit your budget expectations.
Common library synthesis models:
Make-on-demand analogs
Compounds for a library will be selected from Freedom Space, Enamine Database, REAL, xREAL or custom spaces.
Scaffold-based library
A scaffold provided by either Chemspace or a customer is decorated with a diverse set of building blocks.
Please contact us at [email protected] for more information.
Custom Synthesis
Compound Synthesis
- Literature search
- Validation of synthetic procedures
- Carrying out syntheses ranging from 1 mg to multi-kilogram scale
- Wide range of compound classes
- Multi-step synthesis
- Organometallic chemistry
- Heterocyclic chemistry
- Chiral chemistry including separation of enantiomers and chiral purification
- Multicomponent reactions (MCR)
- Custom peptide synthesis including peptidomimetics with non-natural amino acids
- Synthesis of macrocycles
- High-Pressure reactions
- Stable isotope labeled compounds synthesis
- GMP standardized synthesis
Support
- Project strategy development
- Dedicated project manager
- Regular updates
- Data support - MSDS, CoA, spectral data
- Custom packaging
Design and Optimization
- Custom molecule design and optimization of required properties
- Development of new synthetic routes
Custom Libraries
- Library design
- Scaffold optimization
- Access to various decorators
- Parallel and flask chemistry
Quality Control
Using analytical methods as HPLC,HRMS, LCMS, NMR, polarimetry, refraction, and other methods
Hit Follow-Up Program
- Hit confirmation
- Design and synthesis of analogs
- Resynthesis of hit, scaling
Chemspace KNIME Node
KNIME Analytics Platform is a powerful open source tool for data mining. We have created the Chemspace node for KNIME that allow to search directly in Chemspace database (11.5 billion compounds) without using your browser.
The node allows for search in all database sections at the same time or in any of them separately.You can embed Chemspace node into your custom in-house workflow, get the information on marketed compounds and post-process the search results in any desired way.
To use the node, you will need the Chemspace API Key that we will send via email. Contact us at [email protected] to request the Key.
You can get up to 2000 results per each query performing up to 40 requests per minute.
What should be the input?
The node accepts SMILES cells (or String cells with SMILES) for Structure Search and String/numeric cells for ID Search.
What is the output?
For each query where results are found, the nodes generate output with SMILES, Chemspace IDs, and URLs.
Also there is an option to show pre-calculated PhysChem parameters for hits.How to use the node?
Access to Chemspace database from KNIME interface is provided for free, but the API Key is needed. Please follow the instructions below to get the Key:
- Register on Chemspace website
- Email us on [email protected] with Key request and provide us with your username or email used for registration
- Get the Key and explore the chemical universe!
Please see our presentation on Chemspace Search node to explore the features of it!
How to install Chemspace Search nodes?
- Launch KNIME.
- Open Help menu and click Install New Software.
- Type https://chem-space.com/knime/ into the Work with field.
- Tick the Chemspace KNIME nodes checkbox.
- Click next and follow the further instructions.
- For changes to take effect, you will need to restart KNIME. When the installation is complete, the application will propose you to restart it.
- You can find Chemspace nodes in your Node Repository after the restart
Building Blocks for Library Synthesis
Synthesis of a compound library is an important step prior to wet screening, but it can also become a very costly process. Of course, you can purchase compounds from our Screening Compounds Collection, but what if you want something more specific?
Ordering building blocks in gram quantities for such purposes can be very expensive, but we've got your back!
Chemspace offers a very useful service – Building Blocks for Library Synthesis.
- It is a collection of 200K+ compounds from 5 different suppliers, that you can choose from.
- Compounds are supplied in umol quantities
- The order will be delivered to you in 1-2 weeks.
- Customized formatting of your choice (vials, plates, etc.)
- Consolidated shipments for your best experience
This approach works great for conducting reactions because compounds are shipped pre-weighted in vials. This means that you'll only have to add other components and enjoy the result. A great time saver too!
Interested? Contact us at [email protected] for more information.
3D Chemical Spaces
Two of our most popular Screening Compounds Chemical Spaces are available through Molsoft (https://molsoft.com/addons/conf/) as sets of generated 3D structures.
These sets are meant to save your time by providing you with already generated 3D structures for computational purposes. We are trying to do our best to be present on different platforms and provide the most easy-to-use products.
If you wish to download the files or have any questions about 3D Chemical Spaces, please drop us a line at [email protected].
Chemspace API
Integration Solutions
The Punchout site or Standalone Portal are ideal for simplifying and streamlining your purchasing process, assuring convenience at every step of the journey. It is the perfect recipe for a delightful shopping experience that keeps you coming back for more. In both scenarios, you'll be provided with a chem-space.com website that is completely tailored to your specific preferences.
The Punchout site and Standalone Portal are now operational in over 15 locations, including major pharmaceutical companies, mid-sized and small biotech firms.
Main Features:
- Totally secure.
- 100% customizable (catalogs, discounts, checkout stage, etc.).
- Available List Order and Optimal Quite features.
- Personal cabinet for tracking your purchases.
- Full technical support from our experienced IT development team.
We understand that you may have a personal catalog(s), and we provide the opportunity to seamlessly combine them as a separate, searchable resource, allowing you to easily access and pick compounds from this extra source.
To acquire more detailed information on the Chemspace Punchout Site and Standalone Portal, please contact us via email at [email protected].
