Calculating Molecular Descriptors and fingerprints using ChemDes, website online free

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ChemDes is an integrated web-based platform for molecular descriptor and fingerprint computation.
In this video I will show you the free online website that allows to calculate molecular descriptor and fingerprint. You only input SMILES format to website and submit. They will calculate 1D, 2D, 3D, and fingerprint computation.
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ChemDes
  1. Science
  2. RDKit descriptors
  3. molecular descriptors
  4. classification of molecular descriptors
  5. Calculating Mordred descriptors
  6. 0D descriptors
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Комментарии
Автор

The choice of calculation software, for example Padel or Chempoy, has a role in the results

yassinebeghou
Автор

Wonderful websites. It is really helpful.

Hainguyen-owvh
Автор

ChemDes is a free web-based platform for the calculation of molecular descriptors and fingerprints, which provides more than 3, 679 molecular descriptors that are divided into 61 logical blocks.In addition, it provides 59 types of molecular fingerprint systems for drug molecules, including topological fingerprints, electro-topological state (E-state) fingerprints, MACCS keys, FP4 keys, atom pairs fingerprints, topological torsion fingerprints and Morgan/circular fingerprints, et al.
ChemDes

DrHenryNguyen
Автор

To calculate the descriptors, we use smiles, and in smiles there are types of them, isomeric smiles and canonical smiles. What do we use?

yassinebeghou
Автор

How did you calculated IC50? Im stuck, couldn't able to perform in R/python

trishitabose
Автор

!
FOR DESCRIPTOR CALCULATIONS.WHAT OPTIMIZATION METHOD DO WE FOLOW!

YassineBeghour