SOFTWARE & TECHNOLOGY
CHANGE YOUR WAY OF SEARCHING
with 3D point clouds – so called Catalophores
We use a bioinformatics method combined with artificial intelligence to mine structural databases of enzymes using three dimensional search templates termed “catalophores” (i.e. carrier of the catalytic function).
New enzymes, identified with this technique do not share a common structure or sequence base with their currently employed counterparts and therefore potentially feature altered protein properties such as thermo- and solvent stability, substrate spectrum, selectivity and specificity.
DATA MINING & DATABASE
We mine and homogenize publicly available data sources, such as PDB, PISA, UniProt, ProFam etc.
Our proprietary database covers:
- 98% of the experimental structures from RCSB PD
- 100% of the Biological assemblies from ePDB PISA
- High-throughput distributed automatic comparative model building
- Tailored in-silico mutant libraries
- Synthetic proteins including non-canonical amino acids
HOW WE SEE THE WORLD
Our 3D point-clouds cover 19 physico-chemical properties (electrostatics, hydrophobicity, accessibility, potential energies, hydrogen binding potential, elasticity …) that are matched to find similarities to binding sites without the need of sequential or structural similarity.
1 cavity (Catalophore) – represented by different physico-chemical property distributions
Matching algorithm at work
MATCHING
We match volumetric point clouds based on physico-chemical properties …
Our tailored ICP (Iterative-Closest-Point based) multi-dimension point-cloud matching algorithms calculate the similarity of cavities including the physical-chemical properties as artificial dimensions enriching the cartesian shape similarity.
EMPLOYING BIG-DATA AND MACHINE LEARNING FOR GROUNDBREAKING DISCOVERIES IN ENZYME RESEARCH
We feed the matching information into our AI deep learning models to improve accuracy and speed. The more we match, the better we know.
The non-cartesian view of the cavity world allows us to recognize similarities in deep dimensional space a human observer would hardly find
One match is quick, it usually takes 3 seconds. We match millions a day. That’s why we run supercomputers.
ADDITIONAL TOOLS INTEGRATED IN THE PLATFORM
Homology modeling
Mutant generation
Docking
In-silico protein modification
Molecular dynamics
APPLICATIONS
Industrial biocatalysis and biotechnology
- Carry out novel enzymatic reactions
… e.g. altered substrate scope, selectivity
- Overcome insufficient properties of existing biocatalysts
…. e.g. increased pH or thermal stability
- Circumvent protection by IP rights or patents
… gain or regain your FTO
- Get a new starting point for your traditional engineering pipeline
…if you reached the end and your biocatalyst still does not do the job
Drug discovery and repurposing in pharma and medicine
A new tool for the in-silico prediction of unexpected side-effects before clinical trials.
Screening for repurposing opportunities of existing, novel or abandoned drugs.
SUPPORT HUMAN RESOURCES
The platform can improve your performance within wet-chemical lab efforts by reducing In vitro screening for enzymes to a minimum. Our in silico approach makes it possible to reduce time to market significantly.
