This shows you the differences between two versions of the page.
Both sides previous revision Previous revision | |||
ordancatmulti1search [2013/10/10 17:44] flack |
ordancatmulti1search [2013/12/04 21:26] (current) sanmark use ordered list |
||
---|---|---|---|
Line 3: | Line 3: | ||
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 >>]]__** |