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How to introduce new data (Property records)?

You can use the [ BATCH UPLOAD ] button to upload Excel or sdf files or create new records using [NEW] link that is available in the Compounds properties browser.

How to publish a model described in an article?

So far only MLRA models developed using Dragon descriptors can be published at our site. The instruction will be provided shortly.

How to predict new molecules?

Select models that you are interested in and proceed with their predictions.

How to introduce an article that is available in PubMed?

Select Database/Articles submenu. Just type Pubmed id and click "refresh" button. The article has been already added to the database. You can use directly PubMed Id as ARTICLEID in BATCH UPLOAD.

How to introduce an article that is NOT available in PubMed?

Select Database/Articles submenu and click "new article" button.

The QID of this article (can be seen in "Article browser", it always starts with "Q") should be used as ARTICLEID in the BATCH UPLOAD.

How to create a new property, condition, units?

First of all, try to verify whether we already have the same property, condition, units in the database. Different people tend to use different names for the same entity. If you could not find it, just create it using add button, which is available on each browser.

Depending on the entity, you will be requested to provide more information about it, e.g. System of Units, default Unit, whether it is a qualitative term or quantitative term, etc. In any case, please, after introducing new term, go to the corresponding Wiki page and describe the term as much as possible. This will avoid misinterpretation when re-using the data, which were introduced by you, in other studies.

What does it mean log10, "/" after parameter?

All quantitative values in OCHEM belong to one or another Systems of units. This allows integration of data provided in different units automatically, by the server. The users are kindly suggested to introduce all data in original units as they describe in the article. This will minimize number of errors and will allow an easy tracking of mistakes. The Dimensionless system contains the units log10, "/".