Our Services
ProsaRx is the in silico discovery arm of RxCelerate. We provide comprehensive packages of work with a flexible approach and optimised workflows to deliver bespoke solutions that work for clients in the areas of small molecule ligand-based design, structure-based design, virtual screening and enzyme, antibody and other protein engineering.
In addition to the application of bespoke computer-aided drug design methodologies developed in our group, we also provide industry known protocols for example through the use of MOE (Chemical computing group) and Rosetta.
Our team of computational chemists are constantly developing new methods including novel ligand generation approaches using AI, ensuring we provide access to the most innovative and effective methods for our clients.
Services Provided
Small Molecules
Proteins
- Computational design of protein catalysts – higher activity, improved physical properties
- Design of same function, new sequence space proteins
Antibodies
- Humanisation
- Improving physical properties
- Novel linker design
- Affinity maturation
- Cross-species knock-in and knockout
Technologies
RxNfinity™
RxNfinity™ is a dynamic chemical space allowing for virtual screening of billions of compounds against a client’s target. The screening method incorporates advanced virtual screening capabilities such as customised physics-based scoring and pharmacophores. The reaction schemes underpinning the approach are carefully selected by our chemists to identify synthetically tractable drug-like molecules.
PROTOSCORE RF™ AND EMPEROR
ProtoScoreRF™ is an empirical scoring function for protein-ligand interaction energies, enabling rapid virtual screening with over 10 million available compounds against diverse targets. Benchmarking studies show superior accuracy compared to industry standard algorithms.
Emperor is a classification technology used alongsideProtoScoreRF™ to identify potential false positives from screening and is trained on known and decoy binding compounds.
RxPlorer™: Metastate Discovery Platform
RxPlorer™ is our new technology for finding small molecule hits, particularly against challenging, previously undruggable targets. Leveraging advanced molecular dynamics, RxPlorer™ uncovers protein metastates and reveals novel binding sites in difficult to target proteins.
RxPlorer™ is fully integrated with our in vitro capabilities allowing us to move at pace. We can apply the RxPlorer™ platform and deliver hit data for a novel target in two months.
FOLD
Model folding trajectory of a protein to identify metastates
Assess
Assess and prioritise metastates based on low energy minimum
SCREEN
Perform virtual screens against selected metastates
TEST
Procure and test shortlisted hits via our in vitro team
Protein Modelling Services
LEAD OPTIMISATION
Lead optimisation is affected by the construction of virtual libraries, the use of RxNfinity™, ProtoBuild™, and affinity prediction through ProtoScoreRF™ and FEP.
PROTEIN ENGINEERING
ProsaRx provides access to a bespoke toolkit for protein design and optimisation, via algorithms such as ASA and ProShuffle™. Our protein engineers are experts in using toolkits such as MOE and Rosetta. Services offered include:
• Protein affinity maturation
• Protein stability prediction
• IP analysis and optimisation strategies
PROTOSCREEN™ VIRTUAL SCREENING
This state-of-the-art screening software includes ProtoScoreRF™, an advanced scoring function benchmarked to be more accurate than other industry standards and a regularly updated compound database (PCD) of >10 million available compounds pre-screened for drug-likeness. An increased coverage of compound conformational space with respect to industry standard protocols is enabled.
ANTIBODY ENGINEERING
- Antibody model construction and binding interaction analysis
- In silico affinity optimisation prediction
- Assessment of residue changes for humanisation
- Assessment for developability and potential liabilities
For Antibody Discovery/Galaxy® library, please see our sister company RxBiologics.
Intellectual property
The ProsaRx team have had significant experience in assessing intellectual property and establishing project strategies for FTO for both small molecule and protein designs. Talk to us about your problems – we offer services to assess your field of interest either to provide support for investment potential or for an independent project view within an existing project.
Our highly experienced team of Computer-Aided Drug Designers are problem solvers. We are flexible in how we work which frequently involves iterative rounds with our clients. We have an extensive track record in identifying and optimising active compounds for both recognised and novel targets as well as in optimising and designing proteins for property improvement (both for SynBio and Pharma objectives). We have a differentiated technology in small molecule design and implement novel approaches to protein design.