Thank you for your response. There are many research papers that have used the HQSAR method, searching for HQSAR in Google Scholar should give many such papers, however, they use different software. As for which method is more reliable, there's no absolute way to determine, some datasets give better results (i.e. models) with HQSAR, while other datasets give better results with other QSAR methods. It should be noted that HQSAR follows the same general concept of QSAR, but it has the ability to visualize the models on the compounds (i.e. visualize the atom contribution as shown in the tutorial). Thus, if you have a dataset, you can try HQSAR and other QSAR methods and see which one gives better models (i.e. in terms of validation parameters).
Thank you for this🙏 I like the fact that we can visualize the impact of the atoms/fragments on activity. My question is; Do you know any software I can use to calculate features (Morgan fingerprints and other descriptors)?
Thank you for your comment. You can calculate Morgan Fingerprints and descriptors in the ChemMaster software itself. From the Calculate menu you can select Molecular Descriptors (for common descriptors such as Molecular Weight, LogP, etc.) or Molecular Fingerprints for fingerprints such as Morgan Fingerprints. Fingerprints are added as a single column (containing all data instead of multiple columns, for ease of use). You can read more about this in the software manual. It should be noted that you can use both fingerprints and descriptors inside the software (e.g. for QSAR, clustering, similarity, etc.), however, only descriptors can be exported (with SDF or in a CSV file) for external use.
Dear, You can download the files used in the tutorial from the description of the video (Download Via Google Drive). You can then import the downloaded SDF file in the software as shown in the tutorial. This tutorial does not require the Pro (paid) version. You can perform the tutorial using the ChemMaster - Basic (free) version. Can you explain what do you mean the files cannot be imported ? Do you get any error when importing the files ? please clarify. Regards,
Thank you doctor Omar
Are there paper used this technique ?
which is more realible qsar or hqsar
Thank you for your response.
There are many research papers that have used the HQSAR method, searching for HQSAR in Google Scholar should give many such papers, however, they use different software.
As for which method is more reliable, there's no absolute way to determine, some datasets give better results (i.e. models) with HQSAR, while other datasets give better results with other QSAR methods. It should be noted that HQSAR follows the same general concept of QSAR, but it has the ability to visualize the models on the compounds (i.e. visualize the atom contribution as shown in the tutorial). Thus, if you have a dataset, you can try HQSAR and other QSAR methods and see which one gives better models (i.e. in terms of validation parameters).
Thank you for this🙏
I like the fact that we can visualize the impact of the atoms/fragments on activity.
My question is;
Do you know any software I can use to calculate features (Morgan fingerprints and other descriptors)?
Thank you for your comment.
You can calculate Morgan Fingerprints and descriptors in the ChemMaster software itself. From the Calculate menu you can select Molecular Descriptors (for common descriptors such as Molecular Weight, LogP, etc.) or Molecular Fingerprints for fingerprints such as Morgan Fingerprints. Fingerprints are added as a single column (containing all data instead of multiple columns, for ease of use). You can read more about this in the software manual.
It should be noted that you can use both fingerprints and descriptors inside the software (e.g. for QSAR, clustering, similarity, etc.), however, only descriptors can be exported (with SDF or in a CSV file) for external use.
@@CrescentSilico thank you for your response, I will try it.
@@CrescentSilico Are you using a paid version of ChemMaster1.2?
For this tutorial (i.e. using HQSAR) and also for computing fingerprints/descriptors, you can use the free version (ChemMaster 1.2 - Basic).
Versão free não funciona, não importa arquivo nenhum. Por isso foi gravado fazendo a demonstração no programa pago. FURADA
Dear,
You can download the files used in the tutorial from the description of the video (Download Via Google Drive). You can then import the downloaded SDF file in the software as shown in the tutorial.
This tutorial does not require the Pro (paid) version. You can perform the tutorial using the ChemMaster - Basic (free) version.
Can you explain what do you mean the files cannot be imported ? Do you get any error when importing the files ? please clarify.
Regards,