Differences

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

--- ordancat [2013/10/09 08:22] – created rkiss
+++ ordancat [2013/10/09 08:23] – rkiss
@@ Line 11: / Line 11: @@
 **__[[ordancatsinglediv|Search for more diverse analogs of a single hit >>]]__**
-== A) Search close analogs for a single hit ==
-If you have a single hit and want to search and order its close analogs, follow these steps:
-. Go to **[[http://mcule.com/search|"FIND CHEMICALS / SINGLE QUERY"]]**
-. Specify your query (either by drawing or by providing a chemical identifier such as mcule ID, SMILES, InChI or InChIKey)
-. If you want to keep a particular substructure in all resulting analogs, modify your query accordingly (delete unnecessary parts) and select **"Substructure"** search type. Note: you can block substituents at particular positions of the molecule by placing explicit hydrogen atoms.
-. If you simply want the overall most similar analogs of your compound, select **"Similarity"** search type
-. 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
-. 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)
-**__[[usecases|Go back to use cases >>]]__**
-== B) Search analogs for multiple hits by a single search ==
-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.
-. Go to **[[http://mcule.com/???|"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"**)
-. 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**)
-. 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
-. 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)
-**__[[usecases|Go back to use cases >>]]__**
 == C) Search analogs for multiple hits (one hit at a time) ==