One more plate is added to the pure Natural Products Library making it NPL-800 compounds. Tap natural bioactivity potential with molecules that are primarily sourced from plants with the remaining samples from bacteria, fungus, and animal sources.
TimTec NPL, Natural Product Library, is now composed of 800 pure natural compounds as lead identifying material. Natural molecules tend to be multi-active across targets being inherently bio-available. The value of the library is in broad diversity representation of selected natural material available in screen-ready format. Compounds are primarily sourced from plants with the remaining samples from bacteria, fungus, and animal sources. Common natural sources and reference information is available for the majority of the samples.
Some molecular motifs are associated with higher biological activity and are given the "privileged" label when found in molecules that are active at two or more different receptors. Revisiting privileged structures is even more momentous now, when investigators are looking for bi-specific therapeutics and when “rediscovery research” is fueling drug repurposing (1,2).
Fragments.Rainer Mutsch‘s abstract installation, 2006.
Molecular fragment as a part of something yet invisible and more functional structural whole defines Fragment-Based Drug Discovery (FBDD) being used more and more on its own and along with HTS campaigns. FBDD is well established by now with the first fragment-based screening drug being approved, Zelboraf (vemurafenib).
FBDD is credited with covering greater chemical diversity space multiplying optimization options. It is also an economical precursor to HTS as active moieties are identified early on and SAR data can be generated faster.
Fragment screening economy also means smaller library size. Active hits can be identified among just about 500 fragments or less. TimTec Fragment-Based Library, FBL, gathers the pool of 3,200 small and diverse fragments ready for customized subsets selection. Some screening techniques, especially the ones involving fragment mixtures, would make entire FBL-3,200 approachable. FBL design criteria stay mid-way accommodating greater structural diversity and versatility including and going beyond, for example, Ro3 restrictions and playing around “half-molecules”, larger fragments with up to three rings.
We are pleased to report recently published favorable screening results:
Meiby E, Knapp S, et.al. Fragment screening of cyclin G-associated kinase by weak affinity chromatography. Anal Bioanal Chem. 2012 Nov;404(8):2417-25. doi: 10.1007/s00216-012-6335-6
Fragment screening methods vary and can accomodate challenging targets. There is one notable screening method that just has been announced: weak affinity LC/MS. The method allows screening fragments under high-throughput conditions corresponding to >3,500 fragments per day.
Duong-Thi M-D, Bergstrom M, et al. High-Throughput Fragment Screening by Affinity LC-MS. J Biomol Screen. Pub online: Sept 13, 2012. doi:1087057112459271
Extended information about FBL-3,200 design and the screening results
Please e-mail your inquiries or call us.
Inexpensive and versatile ChemDBsoft could be the most user-friendly software for keeping, editing, and sharing e-records of your entire chemical inventory. ChemDBsoft equally effortlessly and accurately works for just a handful of records or for a databases size of several million structures. Its interface is similar to a Word document one and requires no training to start creating databases.
ChemDBsoft is compatible with the latest Windows versions and you can choose from three software package options to suit your lab and office needs.
ChemDBsoft Light is ideal for very small to medium chemicals inventory and can manage up to 50,000 structural records. Light version has a lot of functionalities in common with the full, Standard, version.
A user can create multiple databases and specialized fields within those databases, including ID-number, text, and numerical fields. Entering chemical structures is very easy with over 70 handy templates and advanced structure editor. Besides, structural drawings can be copied and pasted, imported in SDF, and exported in Excel, mol, sdf, txt, lst, and other formats. In other words, ongoing updates and data sharing with your colleagues and vendors is fast.
The software allows you to enter multiple fields for one chemical record to keep track of all information related to the structure. It is possible to search across the fields within one or more databases. Structure field search allows the entire structure, substructure, fragment, or a functional group input. Any search results subsets can be exported in a separate database. What is more, a user can insert any type of document into a database (into an object type field) and insert images as well.
ChemDBsoft V3 Standard is capable of managing nearly unlimited in size databases and is meant for very large chemical inventory. The database is very efficient when it comes down to computing resources -a million records take up to under 1GB. Standard version does structure comparison between databases and has advanced search, import and export functions. For example, Standard version recognizes tautomers, can remove or add salts from or to the structure fields, enables synthesis planning, and has SMILES support. ChemDBsoft V3 Standard is a powerful platform for add-on modules for chemical-physical properties calculations and predictions for drug discovery.
Order ChemDBsoft Standard or Light now
Advanced modules, add-ons forChemDBsoft V3 Standard
Please contact us describing your chemical database management software needs and tasks for us to recommend a suitable product package. We are available for tech support before and after sales.
A note for our current ChemDBsoft users: Updated and more capable Version 3 (V3) is now available. V2 still remains operational and discounted upgrade can be done on request to enhance existing functionalities and add some new features.
For the full summary of ChemDBsoft, its modules,please visit: www.ChemDBsoft.com
New dPEG reagents are available in eChemShop
The term "dPEG®" is an acronym for "discrete poly(ethylene glycol)" or "discrete PEG". Each dPEG represents a single compound with a unique, specific, single molecular weight (MW) PEG synthesized de novo from pure, small units (e.g., triethylene glycol or tetraethylene glycol). In our numbering system, we name compounds as dPEG®nn, where nn stands for the number of oxygen atoms in the spacer unit. We do this in order to simplify the naming of the compounds. Our catalog has the exact structure of the single compound.
dPEG compounds and their derivatives are suitable for wide range of therapeutic, diagnostic, and molecular engineering applications.
dPEG selection listing
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