A dataset is generally a collection of data.

A database is an organized collection of data, allowing different kinds of queries.

A dashboard is a graphical user interface that is employed to make sense of a dataset that is too large or complex to be simply visualized in a small number of plots.

We all know crystallographic databases have been around for a long time, and an effort is now ongoing to include the results of materials modelling in databases too. My question is however on graphically navigating experimental data on molecular materials beyond X-ray crystallography.

I have found several specialized databases and dashboards, oriented towards accelerated materials discovery, for "solid state" (extended) materials , e.g. this topological materials database or this dashboard for Metal Organic Frameworks (see figure 1 below). By collecting existing data, they facilitate finding trends and exploring in new directions. There are of course also many similar efforts in the pharmaceutical industry.

It seems however that in other fields of chemistry and molecular materials science these tools are less common. In our group we recently manually data-mined the bibliography to build a dataset and a dashboard for experimental data visualization in molecular nanomagnets (see figure 2 below). We plan to use this to open new routes for materials modelling in this field. I am sure there have to be other examples beyond solid state materials and molecules oriented towards pharmaceutical applications, but am having a hard time finding them.

Can people point towards analogous dashboards beyond these two fields? A couple of example screenshots are included to give a graphical idea beyond the very brief definition for dashboard above.

Dashboard for Metal Organic Frameworks Figure 1: Dashboard for Metal Organic Frameworks at MOF Data Explorer. (Moghadam, P.Z., Islamoglu, T., Goswami, S. et al. Computer-aided discovery of a metal–organic framework with superior oxygen uptake. Nat Commun 9, 1378 (2018). https://doi.org/10.1038/s41467-018-03892-8)

Dashboard for Single Ion Magnets Figure 2: Dashboard for Single Ion Magnets at SIMDAVIS App. (Duan, Y., Rosaleny, L.E., Coutinho, J.T. et al. Data-driven design of molecular nanomagnets. Nat Commun 13, 7626 (2022). https://doi.org/10.1038/s41467-022-35336-9)

  • $\begingroup$ Somebody pointed out this resource to me, which seems closely related to the question: pubs.acs.org/page/achre4/data-science-meets-chemistry However after checking every paper currently on that special issue I did not manage to find any mention of web applications / dashboards. $\endgroup$ Commented May 20, 2021 at 6:20

3 Answers 3


I'm not sure if this will exactly answer your question because dashboard is loosely defined, but I find "networks" to be a great way to represent reaction data.

For example, Rxn4Chemistry categorizes reactions in a way that "would be too large or complex to be simply visualized in a small number of plots."

enter image description here https://rxn4chemistry.github.io/rxnfp/tmaps/tmap_ft_10k.html


You can find a list of what you are looking for, in this link attached. Most of them have experimental properties of molecular materials. I have shared a few examples below:


  1. The PDBbind database is designed to provide a collection of experimentally measured binding affinity data (Kd, Ki, and IC50) exclusively for the protein-ligand complexes available in the Protein Data Bank (PDB). All of the binding affinity data compiled in thisdatabase are cited from original references

  2. Computational Chemistry Comparison and Benchmark DataBase actually has Experimental and computational thermochemical data for a selected set of 1420 gas-phase atoms and molecules. Tools for comparing experimental and computational ideal-gas thermochemical properties

  3. AffinDB provides affinity data for protein-ligand complexes of the PDB. Its purpose is to provide direct and free access to the experimental affinity of a given complex structure. As of Thursday, October 13th, 2011, AffinDB contains 748 affinity values covering 474 different PDB complexes.

  • 2
    $\begingroup$ +1 but to make this answer worth being an "answer" rather than getting moved to being a "comment", perhaps it would be best for you to write a bit more, for example which examples you mean when you say "most of them...". For the most part, "answers" on this site are expected to be at least a couple paragraphs long or to involve a decent amount of work apart from just a link and 2 sentences. $\endgroup$ Commented May 16, 2021 at 22:06
  • $\begingroup$ Thank you for the insight, I have added some examples and their respective descriptions, which I know are relevant to what the user is looking for. $\endgroup$
    – Pranoy Ray
    Commented May 19, 2021 at 5:58
  • $\begingroup$ Thanks for the answer! I have the following problems: PDBBind at sw16.im.med.umich.edu/databases/pdbbind/index.jsp is not loading, so I can't check it. CCCBCB at cccbdb.nist.gov is indeed a useful exmple of a database including experimental properties of molecules, although I don't think it qualifies as a dashboard (see thw two screenshots above, as well as the one provided in the other answer, to see the kind of interactive interface that is expected). AffinDB at agklebe.pharmazie.uni-marburg.de/affinity/index.php is 404-ing for me. $\endgroup$ Commented May 20, 2021 at 6:19

I gave it another try myself. In terms of databases/datasets, the best resource I found was the List of chemical databases in Wikipedia. Within that rather extensive list list, in terms of actual dashboards (which allow us to analyse and display the results rather than merely browsing collections of data) these are the two best examples I found:

  1. The vast CompTox Chemicals Dashboard. These are molecular properties rather than properties of molecular materials as requested, and while it is clearly health-related it's not uniquely oriented towards pharmacological applications. An example screenshot follows, but there is so much more in this tool:

From https://upload.wikimedia.org/wikipedia/commons/c/ca/ToxCast_bioactivity_data_view_for_Bisphenol_A.png

  1. The Solvent Selection Tool.[Diorazio et al, Org. Process Res. Dev. 2016, 20, 4, 760–773] Based on Tableau, it's an interactive tool to facilitate solvent selection, allowing consideration of chemical functionality, physical properties, regulatory concerns, and safety/health/environmental (SHE) impact. Like the previous example, it's molecular-oriented (rather than materials-oriented), and with a focus on health considerations even if not pharmaceutically-oriented. An example screenshot follows, but, as above, there is a lot more to explore within this interactive interface:

enter image description here


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