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Request Username Can't sign in? I don't know if there are precomputed sets that they maintain but it should be feasible to find a descriptor from their IDs, all of which have mappings to other databases. Log In.

Welcome to Biostar! Please log in to add an answer. If I have two groups of small molecules with different properties, e.

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Hello Everyone, I need to know how can one generate protein descriptors and drug fingerprints. Hi All.


Molecular Descriptors for Chemoinformatics

Actually I run molecular descriptor calculation using padel software. This softw I want to get the descriptor of some compounds, but the function eval. I am seeking to run a binary SVM classifier on a dataset of about 10, small molecule drugs.

Molecular descriptor

Does anybody know of numerical descriptors of nucleotide sequences, similar in idea to protein se President of the International Academy of Mathematical Chemistry from to , president of the Italian Chemometric Society and "ad honorem" professor of the University of Azuay, he is author of more than publications on international journals and books. The latest is "Molecular Descriptors for Chemoinformatics" R. Todeschini and V. Consonni; Wiley-VCH, Handbook of Molecular Descriptors.