Message-ID: <1279592734.41.1632427447239.JavaMail.bigchem@cpu> Subject: Exported From Confluence MIME-Version: 1.0 Content-Type: multipart/related; boundary="----=_Part_40_1256811527.1632427447238" ------=_Part_40_1256811527.1632427447238 Content-Type: text/html; charset=UTF-8 Content-Transfer-Encoding: quoted-printable Content-Location: file:///C:/exported.html Frequently Asked Questions

Frequently Asked Questions

1. Can= I download data?

Yes. Any user can download data that 

2. The f= irst steps to develop models

The suggested way is to use Comprehensive Modelling interface (see Model= /Create multiple models menu). Important steps:

3. How can I predict new data using an OCHEM model?

Use the Apply model menu

select models that you would like to apply, click "NEXT" at th= e bottom of page and proceed to upload page, where you can specify molecule= s to be predicted.

4. Why prediction of even a single molecule could very long?

If prediction of a molecule is cached, the result is shown almost instan= taneously. The processing of a molecule involves complex steps, such as cal= culation of descriptors, processing of multiple models, each of which can c= onsist of hundreds of submodels (for example in case of bagging). All these= steps can take minutes and sometimes tens of minutes. Sometimes OCHEM is o= verloaded and the task can wait in a queue before starting calculations. Ho= wever, if predictions are finished and cached, the result will be instantan= eous (e.g., for the next prediction of the same structure). The best way - = predict a set of molecules. The calculations for one and few thousands of m= olecule take approximately the same time.

5. I have a set of molecules. Sh= ould I predict them (or calculate descriptors for them) one by one?

No. This is a very inefficient way. The result will be much faster (and = will require much less computations) if you will send them as a batch (e.g.= , as an uploaded SDF file with all molecules  or using basket).

6.= Can I calculate and export descriptors?

Yes, unless it was forbidden by the provider of a respective descriptor = package. These descriptor packages (e.g., Dragon, Adriana) are not listed i= n the browser for calculation of descriptors.

7. Can I develop models using my own descriptors?

Yes. First you need to upload your structures to OCHEM. This will allow = you to obtain for each molecule its MOLECULEID in OCHEM (by exporting uploa= ded structures as a basket). Once it is done, you can map your descriptors = to the MOLECULEID and upload descriptors to the descr= iptor storage (see further instructions there). The uploaded descriptor= s will be shown along with other descriptors on the respective descriptor s= election page. Naturally, only molecules with uploaded values could be used= for model development.

8. How can I = upload my own data?

Yes, of course. You can find instructions how to upload data and interfa= ce to do it at Batch Upload upload page. See also= tutorial which shows the required steps.

Briefly, your data should contain (at least) structural information as S= MILES or SDF, molecular name (if available) and the property data . Select = the name of the property from the list of available propertie= s. Also, use units as there were originally provided (it will provide y= ou a possibility to easily identify and tack errors). OCHEM will provide an= automatic conversion to any other units, which could be required for model= ling. Importantly, link your data to an article from which they were upload= ed. This will again, will help you to be not lost in reviewing them later.<= /p>

9. I have quantitative data. How can I build a classific= ation model?

First select records, which you would like to convert to qualitative pro= perties, to a basket (see t= his link how to work with data). Click "Edit basket" (e.g., g= o to Database/Basket and click basket edit ). After this use  Discretize the numerical values option to select a = threshold (or several of them) to create records with qualitative values. T= hese newly created records can be used  for classification models.

10. Can I build a classification model for more than two cl= asses?

Yes, there is an experimental support of this option using all models wh= ich support MTL (Multi Task Learning) method. However, for this type of ana= lysis some functionality is not fully supported (e.g., applicability domain= calculation, etc.) and it is recommended only for exploration purposes.

11. My property is missing in the set of OCHEM = properties. Can I create a new one?

First of all spend few minutes to find this property. Frequently propert= y may exist but with a different name, e.g. logKow or Octanol/water partiti= oning coefficient is named as logPow in ochem. Just try to search for it us= ing synonymous words. If you found it, there is no need to create it again.= If property does not exist, you can easily create it. Go to browser of Pro= perties and click "create new property". After this select its ty= pe: Numeric for properties which are numeric, e.g. have float values or Cla= ssification for properties like AMES, which could be "active" or = "inactive" mutagens. For Numeric property correctly select "= System of units". If your data are concentrations, select "Concen= tration". For properties like logPow, which are just ratios or logarit= hm of ratios, select default "Dimensionless". This is very import= ant since will allow you to upload data, e.g. in mg/kg but develop models i= n log(mol/l): OCHEM provides an automatic conversion of units. For classifi= cation property add available classes, e.g. "active" or "ina= ctive". Options for classification property should not be float/intege= r values, e.g. 0/1 will not be allowed by OCHEM. Finally provide some brief= description of the property.

Download Ames training or test sets from  http://ochem.= eu/article/4027 to see an example how to prepare data for Classificatio= n properties.

 

 

 

 

 

 

 

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