One of the best ways to find new drugs is to leverage knowledge of previous attempts, successful and otherwise. With a big enough collection of facts, it becomes possible to learn about the patterns that make some molecules able to treat or cure diseases, whereas others have no effect or have unintended toxic consequences that stop them from being useful in the clinic.

Building computational models using the results from experiments done by other scientists is a way to leverage the power of machine learning to guide the process of selecting new drug candidates, and has been used by large pharmaceutical companies for decades. There are many different techniques available for computational modeling, and this is done using powerful software. But this power comes with barriers that make it prohibitive for use by non-experts.

Collaborations Pharmaceuticals Inc.  have gathered a large collection of openly available data that represents over 1000 different biological targets, and for each of these targets, we have already built and validated the computational models. These targets include both ones that represent diseases and medical conditions, and off-targets that fall under the ADME/tox categories, and are to be avoided. These computational models can be made available using software that is easy to use, even by the standards of consumer software, requiring no expertise.

What we may not have in there already is your data, but we can change that, by working with you to integrate content and building better models. This can be done either privately (i.e. only you get to benefit) or as publicly (i.e. the models get better for everyone). Please contact us to discuss options.

As an example of how we can make public data available, we created the PolyPharma app, which has a simple user interface - there is a panel of sample disease target profiles, and a panel of proposed molecular structures:

By just tapping on objects to select them, a variety of information-rich visualization techniques are presented, which cover a huge range and diversity of modeling and clustering:

The PolyPharma app is free on the iTunes AppStore, and for anyone who has an iPhone or iPad, It serves as a great introduction to what we can do for you at Collaborations Pharmaceuticals, Inc.

Recent papers on the technologies involved include: 

Open Source Bayesian Models. 2. Mining a "big dataset" to create and validate models with ChEMBL