compound-sourcing-user-guide
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====== MCULE COMPOUND SOURCING USER GUIDE ====== | ====== MCULE COMPOUND SOURCING USER GUIDE ====== | ||
- | This guide summarizes the major steps of the compound selection and ordering process in Mcule. If you have any questions, feel free to contact us at support@mcule.com. | + | This guide summarizes the major steps of the compound selection and ordering process in Mcule. If you have any questions, feel free to contact us at [[support@mcule.com|support@mcule.com]]. |
===== Basic compound selection ===== | ===== Basic compound selection ===== | ||
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With this option you can run exact searches with multiple query molecules. It can be useful for ordering a set of ligands e.g. virtual screening hits. You can paste or upload structures in multiple formats, such as Mcule IDs, InChI or SMILES strings, InChIKeys and even SDF files and use them as queries in the search. | With this option you can run exact searches with multiple query molecules. It can be useful for ordering a set of ligands e.g. virtual screening hits. You can paste or upload structures in multiple formats, such as Mcule IDs, InChI or SMILES strings, InChIKeys and even SDF files and use them as queries in the search. | ||
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+ | ==== Find Chemicals / Multiple queries similarity ==== | ||
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+ | [[https:// | ||
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+ | If you have multiple hits containing common structural elements (e.g. multiple analogs of the same scaffold), it makes sense to include all your hits in a single search as multiple queries. Depending on the scoring method used, the searching algorithm will retrieve hits that are most similar to your query molecules. //Best scoring method// will retrieve the similarity score to the most similar query molecule. //Average scoring method// will calculate an average similarity score to all query molecules. | ||
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+ | ==== Find Chemicals / Mcule ID list ==== | ||
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+ | [[https:// | ||
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+ | Searching for Mcule IDs is the most straightforward and effective way to retrieve a set of molecules from the Mcule database. For example, if you have downloaded the [[purchasable|Purchasable compounds collection]] from our [[https:// | ||
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+ | ===== Smart compound selection ===== | ||
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+ | [[https:// | ||
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+ | The Mcule technology revolutionizes compound selection either for virtual screening or for screening library design. The [[screen|Workflow Builder]] can be used to build custom screening and filtering workflows by putting together powerful and advanced cheminformatic and molecular modeling tools like LEGO bricks. It can be used to run structure-based and ligand-based virtual screening workflows and the best hits can be purchased by just a few clicks. It enables the design of screening libraries based on various properties including chemical diversity (large-scale diversity selection) and supplier information (e.g. purity, available stock amount, delivery time, etc.). | ||
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+ | ===== Compound collection management ===== | ||
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+ | [[https:// | ||
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+ | In Mcule you can select particular compounds either manually or by using the basic and advanced (smart) searching tools and store them in collections. The owner of a collection can set its privacy level to //Private// (only users with permission can get access), // | ||
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+ | ===== Compound ordering ===== | ||
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+ | The Mcule database contains over 6 million unique purchasable compounds and 10 million corresponding products. All these compounds can be purchased by clicking on the orange Quote buttons placed next to particular compounds or in the top right corner of collections. Then you can provide basic information required for quote calculation in the Quote form and depending on your [[https:// | ||
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+ | ==== Quote form ==== | ||
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+ | In the quote form you can specify the preferred and the acceptable minimum amounts per compound. For example, if you would like to order 20 mg but at least 5 mg of a compound, then you should set these values | ||
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+ | ==== Instant quote ==== | ||
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+ | [[https:// | ||
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+ | Instant Quote utilizes a unique price optimization algorithm which calculates the best price and fastest delivery quotes by comparing and optimizing compound prices, supplier discounts, small order fees, delivery costs, customs duties and reformatting options. Since the same compound is typically available from multiple suppliers and there are many parameters to consider during quote generation, the manual price and delivery time optimization could be very challenging even for a relatively small order: the number of possible quotes for 10 compounds each available from 5 suppliers, would be 510. Additionally, | ||
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+ | Our unique quote generation algorithm first automatically checks the stock availability for your selected suppliers. For almost 6M products we have access to the supplier' | ||
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+ | In the next step, our robust optimization algorithm finds the best product matches by minimizing the total price and the delivery time. Instant Quote generation typically takes 1-2 minutes even for thousands of compounds. After the optimization algorithm finishes the generated quotes will appear in the Quote list view. | ||
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+ | After analyzing the summary table in Quote list view, you can click on "See details" | ||
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+ | ==== Placing an order ==== | ||
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+ | After finalizing your quote, you can place an order by clicking on the orange Order button. Please note that the stock availability of the compounds can change any time. If you go back to a previously saved quote, the stock availability of a compound might have fallen below the acceptable minimum amount. In such a case, the particular product is displayed after clicking on Order. If your quote is older than a few days, we suggest to re-run Instant Quote to make sure you place an order based on the most recently updated stock information. You can specify a PO number which we will use throughout the whole procurement and delivery process. You will be asked to either upload your PO file, send it later or place an order without a PO file. Please note that if you choose to place an order without a PO file, we will start processing your order and any PO files sent to [[order@mcule.com|order@mcule.com]] will be neglected. We also ask for the shipping and billing details, including an EU VAT number for EU customers. |
compound-sourcing-user-guide.txt · Last modified: 2014/06/13 22:21 by flack