March 10, 2016
How can your early drug discovery program be more efficient? Have you ever screened ASINEX compounds? Did you know you can view ASINEX, and other leading vendor, libraries directly in CDD Vault?
CDD has a long-standing partnership with ASINEX going back more than 10 years. Together we provide innovative offerings for drug discovery scientists that result in a real competitive advantage; when ASINEX novel libraries are analyzed with your experimental and virtual compounds in CDD Vault.
Complementing the existing ASINEX libraries already in CDD Vault, additional sets have been released which aid researchers interrogating protein-protein interactions, immuno-modulation, and infectious disease. We’re proud to include these 5 new libraries for the researcher community:
BioDesign: The BioDesign set incorporates key structural features of known pharmacologically relevant natural products (e.g. alkaloids and other secondary metabolites) in synthetically feasible medicinal chemistry scaffolds.
Protein-protein Interaction (PPI): The PPI set contains compounds of various sizes, frameworks, and shapes ranging from fragment-like entities to macrocyclic derivatives designed as secondary structure mimetics or as epitope mimetics.
Elite: The Elite set addresses post "hit" issues via extensive ADME profiling strategically designed for easy medchem modification and IP novelty.
Phenotypic: The Phenotypic set leverages both target-based and phenotypic assays run in-house optimized with this guiding set of physical-chemical properties: MW 200-450, clogP -1.0 – 7.0, clogD (pH 7.4) -5.0 – 4.0, Rot. Bond 0-10, HA 1-10, HD 1-5, TPSA 15-135 A, N+O 2-10, HAC 19-34, Dipole 0.3 – 3.30, SHP2 0.240 – 0.450.
Diversity: The Diversity set applies computational tools to better represent broader chemical space while still incorporating aspects from the “Elite” and “BioDesign” concepts.
Non-CDD customers may view the structures in these data sets for free by registering here. If you're already a CDD Vault member, simply click the Explore Data tab and in the sidebar under Public Data, scroll to the VENDOR: ASINEX section. Check off specific sets or select them all. This is a convenient mechanism to interrogate this data set, or any CDD Public 100+ data set(s), securely within the context of your own private data.
A proprietary 6th library, ASINEX's Macrocyclic collection, has also been released. This library of 30,000+ sophisticated macrocyclic compounds was prepared via solid phase-supported synthesis, RCM, click-chemistry, and ring expansion. These methods provide access to hitherto challenging sets of compounds, for those looking for a different type of competitive advantage. These new scaffolds cover diverse, medicinally relevant, macrocyclic chemical space. For access to this private Macrocycles set, please email CDD or contact Mark Parisi at ASINEX directly.
Each of the new compound libraries are offered as pre-plated sets which are ideal for small biotechs and academics.
ASINEX incorporates both medicinal chemistry and biology expertise so they can be a true collaborator whether you simply purchase libraries or involve them for the rational design of novel entities. Together with CDD Vault, we can provide a full solution for modern, distributed drug discovery. Their unique approach results in efficient hit identification and quick progression through the lead optimization stage. ASINEX has experience in a wide range of areas including:
- Chemistry: hit identification, hit-to-lead, lead optimization, fragment based drug design (FBDD), structure based drug design (SBDD), parallel chemistry and purification
- Biology: assay validation, set up and screening, high content screening, cellular biology, ADMET and PK
- Compound collection management (that nicely complements your new Inventory Module in CDD Vault; let ASINEX do the work in Winston-Salem, NC, with data managed by CDD)
Together with CDD Vault, collaborating with ASINEX is easy. Browse the specific sets whenever you want, gain access to proprietary libraries in their CDD Vault, perform sub-structure and Tanimoto Similarity searches, or create a project to securely exchange information.
The combined offerings of CDD and ASINEX allow researchers to efficiently achieve their goals with a package of services to enhance any early stage program. Whether it is just one piece of the early drug discovery puzzle (compound libraries, data management, screening, ADMET, IT application, novel chemical design/creation, etc), strategic combinations of these pieces, or an integrated model for virtual company set up, CDD-ASINEX can help.
You can meet both CDD and ASINEX in-person at the World Preclinical Congress: Mastering Medicinal Chemistry conference at the Westin Waterfront (Boston), June 15-16.
So check out the data sets today to propel your projects forward and come meet us soon!
This blog is authored by members of the CDD Vault community. CDD Vault is a hosted drug discovery informatics platform that securely manages both private and external biological and chemical data. It provides core functionality including chemical registration, structure activity relationship, chemical inventory, and electronic lab notebook capabilities!
CDD Vault: Drug Discovery Informatics your whole project team will embrace!