Computational analysis of novel drug opportunities (CANDO)
The comprehensive solution to characterise and treat every disease.


We developed the Computational Analysis of Novel Drug Repurposing Opportunities (CANDO) platform for multiscale therapeutic discovery, initially funded by a NIH Director’s Pioneer Award, to overcome the limitations of traditional single target/disease approaches. The platform screens and ranks drugs/compounds for every disease/indication by considering their interactions to every biological protein target, as well as integration of extensive, multiscale data, from comprehensive well-curated libraries. The interactions are determined using multiple fast bioanalytic docking and hierarchical fragment-based docking with dynamics protocols, among others. The platform continually uses machine learning protocols to iterate on new relevant data from preclinical and clinical studies and improve performance. CANDO not only enables discovery of drugs tailored holistically to their relevant environments but also provides insight into disease system etiologies and mechanisms via analytics of drug–protein interactions at multiple scales.

The CANDO platform represents a comprehensive integration of our group's applied research on therapeutic discovery, building upon basic protein and proteome structure, function, interaction, evolution, and design research. Funding sources include the National Institutes Health (specifically a 2010 NIH Director's Pioneer Award as well an NIH NCATS ASPIRE Design Challegen Award), the National Science Foundation, the Kinship Foundation, the University at Buffalo, the University of Washington Technology Gap Innovation Fund, the Veteran's Health Administration, and the Washington Research Foundation.

Key publications and sources of information to understand CANDO past and present:

Indications, collaborations, and current results

We are currently working with almost 30 collaborators throughout the world to find cures for over 20 indications/diseases. See a full list of our indications and collaborators and some results in progress.


Drug discovery is protein folding with a compound.

This section is in progress. There's a lot of novelty to this project, technically in terms of the methods used, and also in terms of philosophy and paradigms employed (ergo, the reason for the 2010 NIH Director's Pioneer Award). Here are a few of them:




Ultimately the goal is personalisation to improve quality of life, including personalised medicine. When I first came across genetics, my dream was that each person would have their genome sequence and a powerful computing cluster (these days, one can get a personal supercomputer for ~$6000) where they could evaluate the response of their proteins and proteomes (corresponding to their specific genes and genomes) against entities in the environment, such as bioactive chemical compounds, to improve their quality of life, i.e., to treat and/or cure diseases as well develop vaccines. This project is part of that dream and we're going to rigourously evaluate whether it can come to fruition.


Everyone has a major responsibility, with some overlap. The rest of our group also helps.




(parts large and small)


This is a select subset of the publications that have led up to the development of CANDO (currently going from v2 to v3) including its key tenets. See also all our publications related to therapeutic discovery which includes applications of CANDO as well as a comprehensive list of more than 140 of our publications.

Protinfo || Bioverse || Samudrala Computational Biology Research Group ||