Differences

This shows you the differences between two versions of the page.

--- purchasable [2013/01/13 19:20] – [Accessing product information] sanmark
+++ purchasable [2016/03/18 11:12] (current) – flack
@@ Line 1: / Line 1: @@
 ====== Purchasable compounds collection ======
+{{:pc3.png?700|}}
-The main part of the mcule database is the purchasable compounds collection containing more than 4 million unique compounds. These compounds are linked to products of chemical suppliers that are available for purchase. For most of the products we can provide you daily synchronized stock amount data. Any subsets of the purchasable compounds collection [[delivery|can be purchased]] at [[https://mcule.com|mcule.com]].
+The Purchasable compounds collection is currently the main part of the Mcule database. It is managed by Mcule using our rigorous **[[regsys|compound registration system - MAC]]** and automatic product data update mechanism. It contains more than 35 million unique purchasable compounds prepared for virtual screening.
-===== Main features =====
+The content of the purchasable compounds collection is updated daily with the products that are commercially available currently from mcule.com’s compounds suppliers. [[structurelevels|Identifiers of the compounds]] are assigned considering tautomerism and protonation states, different form of the products are mapped to a single compound in the collection.
-  * 22 catalogs of the 10 largest and most trusted chemical compound suppliers
-  * 4 million unique compounds with 5.5 million unique products
-  * daily inventory synchronization and up-to-date stock amounts for 4.7 million products
-The web page providing detailed information about the actual suppliers and catalogs is under develpoment.
+**Main features:** chemical correctness, tautomer detection, available products for each compound, daily stock amount update
-===== Accessing product information =====
+===== Standardization and chemical correctness =====
-All compounds in the purchasable compounds collection have at least one commercially available product. To access the list of available products for a given compound, you should navigate to its [[indexpages|compound index page]]. This can be easily done by copying the mcule identifier of the compound after the URL 'mcule.com' in your web browser:
+During [[regsys|compound registration]] different forms of chemical issues are addressed. Compounds with incorrect structure or ambiguous representation will need to go through a manual correction process before they are added to this collection. Registered compounds are stored in standardized form with all their components identified and classified as a main component or as a counter ion or a solvent.
-[[https://mcule.com/MCULE-3255541087/]]
+Before registering product catalogs, the stereochemical representation of the supplier is determined and compounds are registered accordingly. Unreliable stereo data are removed to prevent misunderstandings and further issues. The [[stereonotations|stereochemical drawing convention]] applied by mcule.com is capable to represent fully described stereo configurations and fully or partially known / uncertain ones as well.
-The list of products available for the compounds can be shown under the 'Product availability' tab. The following data are listed for each products:
+===== Automatic product update mechanism =====
-  * mcule product ID
+Compound suppliers have their own compound database and online interface. At mcule.com not only are the structures collected and standardized but product data is also synchronized. When it is possible, we access and collect the in-stock available amount of the products and display it to you.
-  * supplier
-  * catalog
-  * supplier ID
-  * purity
-  * availability
-  * update time
-In the 'Updated' column you can see the date of the availability data. For 3.5 million products the available amount is fully synchronized with supplers' online shop. In this case availability data is refreshed when you click on the 'Product' tab. The information is updated when the spinner disappears.
+Currently up-to-date amount data is provided for 6.6M+ products represented in the purchasable compound collection. Mcule.com’s web page that provides more detailed information about the current synchronization state of current suppliers is under development. In the meantime, we list here those compound suppliers provide up-to-date availabiliy information.
-For another 1.1 million compounds we apply nightly update. In total we can show up-to-date stock amounts for 4.7 million products synchronized with the suppliers' database.
+//**Suppliers with online shop**//
-===== Accessing product information for multiple compounds =====
+Currently, for more than 4.3M products the available amount is synchronized with suppliers’ online shops. Catalogs synchronized via online shops are:
-If you want to access availability data for a collection of compounds, you can use the [[https://mcule.com/subscribe/package/database/|product access]] subscription package. In this case you can see the availability data in the [[collmanagement|collections]] applying the list view as well as export them in the SD file format.
+^Supplier    ^Catalog ^
+|Specs       |Screening Compounds |
+|ChemDiv     |Discovery Chemistry Library (synthetic) |
+|Enamine     |HTS Collection |
+|Enamine     |Advanced Collection |
+|ChemBridge  |EXPRESS-Pick collection |
+|ChemBridge  |IONCore Library |
+|ChemBridge  |NHRCore Library |
+|ChemBridge  |KINACore Library |
+|ChemBridge  |GPCR Library |
+|ChemBridge  |NOVACore Library |
+|Key Organics|Screening Compound Library |
+Product data for these catalogs is synchronized on the fly when you are browsing mcule.com’s [[indexpages|compound index pages]]:  the suppliers’ online interface is queried directly for new information. We also update the full catalog of each supplier, except for Enamine, nightly.
+//**Suppliers without online shop**//
+Suppliers that don’t have online shops but also provide frequent updates or have online interfaces to access available amount instantly:
+^Supplier             ^Catalog ^
+|Life Chemicals       |Screening Compound |
+|Life Chemicals       |Building Blocks |
+|Vitas-M Laboratory   |Historical collection |
+|Vitas-M Laboratory   |Fragments library |
+|Chemical Block       |Building Blocks |
+|Chemical Block       |Screening Library |
+|InterBioScreen       |Screening Compounds |
+.3M+ products fall into this category, with updated amounts, that are either accessed on the fly (Chemical Block) or nightly (Vitas-M Laboratories, InterBioScreen).
+===== Where can you access product data =====
+You can access updated product data on mcule.com’s [[indexpages|compound index pages]]. In compound index pages you can find all the information collected about a given chemical structure. Product data can be found under the ’Product availability’ tab.
+===== Access the purchasable compound collection =====
+Purchasable compound collection can be downloaded from **[[https://mcule.com/database/|here]]** and can be screened on Mcule’s [[screen|virtual screening interface]]. Alternatively, you can browse the collection: it is listed among the public collections on the [[collmanagement|collection tab]].
+{{:pc2.png?700|}}
+If you would like to access all the product information collected from the compound suppliers in batch mode, or download the purchasable compounds with these data attached, you can choose one of our [[https://mcule.com/pricing/|subscription plans]]. Subscription also enables you to [[productfilter|screen the purchasable compound collection by product properties]] (such as purity, in stock amount, supplier catalog...), and export screening results with product access information included.