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ordancatmulti1search
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ordancatmulti1search [2013/10/10 17:44] flack |
ordancatmulti1search [2013/12/04 21:26] (current) sanmark use ordered list |
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| If you have multiple hits containing common structural elements (e.g. multiple analogs of the same scaffold), it make sense to include all your hits in a single search as multiple queries. | If you have multiple hits containing common structural elements (e.g. multiple analogs of the same scaffold), it make sense to include all your hits in a single search as multiple queries. | ||
| - | 1. Go to **[[https://mcule.com/search/screen/?template=multiple-queries-similarity|"FIND CHEMICALS / MULTIPLE QUERY SIMILARITY"]]** | + | - Go to **[[https://mcule.com/search/screen/?template=multiple-queries-similarity|"FIND CHEMICALS / MULTIPLE QUERY SIMILARITY"]]** |
| - | + | - Specify your queries in SMILES, mcule ID, InChI or SDF formats (use the tabs on the left to **"Paste text"** or **"Upload file"**) | |
| - | 2. Specify your queries in SMILES, mcule ID, InChI or SDF formats (use the tabs on the left to **"Paste text"** or **"Upload file"**) | + | - You can set the similarity **"Scoring method"** under **"Advanced options"**: **//Best//** scoring method will pick the similarity score to the most similar query molecule. **//Average//** scoring method will calculate an average similarity score to all query molecules. |
| - | + | - Under **"Advanced options"** you can also set the **"Descriptor"** used for the similarity search (**OpenBabel Linear Fingerprint**, **OpenBabel MACCS Keys**, **Indigo Similarity Fingerprint**) | |
| - | 3. You can set the similarity **"Scoring method"** under **"Advanced options"**: **//Best//** scoring method will pick the similarity score to the most similar query molecule. **//Average//** scoring method will calculate an average similarity score to all query molecules. | + | - Click on **"SEARCH"** |
| - | + | - After the search was finished and the most similar compounds were displayed, click on the orange **"QUOTE"** button in the top right corner | |
| - | 4. Under **"Advanced options"** you can also set the **"Descriptor"** used for the similarity search (**OpenBabel Linear Fingerprint**, **OpenBabel MACCS Keys**, **Indigo Similarity Fingerprint**) | + | - Fill out the quote form |
| - | + | - Click on either **"INSTANT QUOTE"** (quote will be generated on-the-fly - **[[https://mcule.com/pricing/|subscription required]]**) or **"NEXT-DAY QUOTE"** (we will send you a quote by e-mail in 24-48 hours) | |
| - | 5. Click on **"SEARCH"** | + | |
| - | + | ||
| - | 6. After the search was finished and the most similar compounds were displayed, click on the orange **"QUOTE"** button in the top right corner | + | |
| - | + | ||
| - | 7. Fill out the quote form | + | |
| - | + | ||
| - | 8. Click on either **"INSTANT QUOTE"** (quote will be generated on-the-fly - **[[https://mcule.com/pricing/|subscription required]]**) or **"NEXT-DAY QUOTE"** (we will send you a quote by e-mail in 24-48 hours) | + | |
| **__[[usecases|Go back to use cases >>]]__** | **__[[usecases|Go back to use cases >>]]__** | ||
ordancatmulti1search.txt · Last modified: 2013/12/04 21:26 by sanmark
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