PUMA: Platform for Unified Molecular Analysis, Version 1.0

Welcome to PUMA!

This is an online server to visualize the chemical space and compute the molecular diversity of your data sets. You only need a comma (,) delimited file with the SMILES of all your compounds, the name of your data sets and an ID for each compound.

You can download the User Guide, an example of an input file and template here.


We would appreciate your feedback!

If you have questions or suggestions, please send an email to:

Mariana Gonzalez-Medina mgm_14392@comunidad.unam.mx

Jose L. Medina-Franco medinajl@unam.mx

The non-shiny scripts are available upon request.


UNAM: PAPIME PE200116; PAIP 5000-9163

Download PCs and properties Download PCA loadings Download PCA summary
Download property statistics

This subset includes compounds that satisfy all Lipinski's and Veber's rules.

Download drug-like subset

This subset includes compounds that violate no more than one of Lipinski's rules.

Download subset

File with pairwise similarity or distance.

Download the pairwise results

From the pairwise results, these compounds have the largest distances (or lowest similarity) to the other compounds in the data set.

Download diverse subset

File with inter and intra-data set distances.

Download data sets results

Cyclic System Recovery (CSR) curves

Download CSR curves data Download scaffolds

Scaled Shannon Entropy (SSE)

Select the entropy of the n most populated scaffolds to generate the frequency plot.

Write the number of data set you want to plot. See the number in the SSE data file.

You will obtain the Scaled Shannon Entropy (SSE) of the n most populated scaffolds (n up to 60).

Download SSE data Download scaffolds and ID

This subset includes all the unique scaffolds in the data set.

Download unique scaffolds
Download the similarity statistics