Screen fewer compounds with diversified scaffolds

Analyze your target and optimize your HTS screening compound library to your target of interest in just a couple of weeks.


A Knowledge-Based Approach

Our disruptive software technology identifies drug candidates based on the geometry of protein binding sites and their drug-target interactions, paving new ways to explore the drug-target space at a ground-breaking level of precision.

  • Predictions based on 3D protein structure & binding affinity data.
  • Exploits hidden knowledge in vast numbers of protein-ligand complexes found in the Protein Data Bank (PDB).
  • Delivers high scaffold diversity.

parallax background

Explore pharmAI’s unique accelerated hit finding service


Case study: binders to cGMPdependent 3',5'-cyclic phosphodiesterase (PDE2)

pharmAI’s DiscoveryEngine scored 125 compounds from a library of 2M compounds, spread across the chemical space. After in vitro validation, seven compounds showed binding to PDE2 (at a hit rate of almost 6%) of which three showed affinities in the lower micromolar range.


Rapid Identification of Novel PDE2 Inhibitors

Read our appnote or download our flyer




Deep Learning for Predictions

Our Artificial Intelligence (AI) initiative opens the door to new compound classes. We use classical AI methods with the combination of Deep Learning to predict binding affinity and to improve the quality of our algorithm’s output. Our aim is a quicker and cheaper drug discovery while keeping high precision. In addition, our algorithms are getting smarter throughout the time in a semi-supervised manner.


Delivering High-Quality Results, Rapidly


We invested 500 CPU years of pre-computation to deliver your results rapidly. Our efficient algorithms make use of this data resource and run magnitudes faster than traditional virtual screening.

  • Fast turnaround for screening library focus, off-target prediction & scaffold diversification
  • Systematic similarity screens across large databases
  • Exceptionally high success rates



Read more

Protein-Ligand Interaction Profiler (PLIP)

plip
PLIP, a command line tool and a web service for fully automated characterization of non-covalent interactions between proteins and ligands in 3D structures, is now available for the community under Apache License at https://github.com/pharmai/plip.
You can also read and follow the latest development of PLIP in our blog.
Support / blog

Why should you choose pharmAI?

There are many reasons for choosing us as your partner in your drug discovery journey.

home_hosting_icon_4

Scaffold Diversification

pharmAI's DiscoveryEngine explores new chemical scaffolds for your target with ease.
home_hosting_icon_2

Accurate

Our fingerprinting technology guarantees an accurate representation of your target of interest.
home_hosting_icon_1

Fast

We have pre-invested over 500 CPU years of computation time, to deliver your results within a few days.
home_hosting_icon_3

Coverage

We cover over 2.000.000 compounds from multiple vendors and can even use your custom library.

 
PharmAI is a spin-out originating from the project 'Redivia', which is funded under the EXIST program by the German Federal Ministry for Economic Affairs and Energy and the European Social Fund.
The development of a new screening service is supported by the European Regional Development Fund.
 
Top