ProtoDiscovery™ Platform
Our team of computational chemists and cheminformaticians have developed the ProtoDiscovery™ suite of approaches over 20 years. The platform consists of a collection of methodologies to assist the rapid identification or optimisation of active small molecules and for the design and optimisation of proteins, either enzymes, biologics or antibodies.
The ProsaRx team have worked with over 50 companies and on many different project objectives so have a wealth of experience of applying the platform to many different classes of protein target and driving lead optimisation using the same methods.
ProsaRx facilitate their technology by access to scalable cloud computing and other HPC facilities providing high bandwidth support for all types of projects. ProsaRx also utilise industry standard tools such as MOE (Chemical Computing Group) as a modelling environment.
Our group is committed to continually develop and aggregate effective tools from the latest research. This includes development of novel ligand generation and pharmacology prediction methods using AI approaches.
RxNfinity™ is a new platform which provides structure driven virtual screening on an unprecedented scale – up to 1 trillion compounds – against a customer target. The screening method incorporates advanced virtual screening capabilities such as customised physics-based scoring and pharmacophores. Compounds shortlisted from this in silico screen are then synthesised by RxCelerate and delivered to the customer. The reaction schemes underpinning the approach are carefully selected by our chemists to facilitate high success rate and reagents are sourced to limit supply chain issues.
Ligand-based design
Ligand-based design is enabled by a number of approaches including ProtoClassify™, a robust 2D classification technology utilising support vector machine (SVM) technology and pharmacophore-based compound fingerprints. ProtoClassify™ provides rapid screening of virtual compound libraries when several active compounds are known. Another key tool is ProtoShapeES™, a 3D screening application using a single ligand conformation as input. This technology searches virtual compound libraries for compounds with the highest electrostatic and shape similarity to the target compound.
Structure-based design
ProtoScreenRF™ This state-of-the-art screening software includes: ProtoScore™, an advanced scoring function benchmarked to be more accurate than other industry standards. Regularly updated compound database (PCD) of >10M available compounds pre-screened for drug-likeness. An increased coverage of compound conformational space with respect to industry standard protocols.
PROTOSCREEN RF™
A robust virtual screening application that has been used to successfully identify novel compounds for multiple diverse targets including orphan receptors, structure correctors and novel protein-protein interactions. It uses ProtoScore™ for affinity prediction but can also utilise physics-based scoring such as MMGBSA or MMPBSA protocols.
PROTOSHAPE ES™
A 3D screening application using a single ligand conformation as input. This technology searches the accessible commercial compound space for compounds with the highest electrostatic and shape similarity to the target compound. Has been used in multiple ligand-based projects to identify novel chemotypes.
ProtoClassify™
A robust 2D classification technology utilising support vector machine (SVM) technology and pharmacophore-based compound fingerprints. ProtoClassify™ provides rapid screening of virtual screening libraries when a number of active compounds are known.
ProtoBuild™
An advanced fragment based de novo design application, building optimum ligands to a target binding site and pharmacophore.
ProtoFEP™
A free energy perturbation workflow to determine free energy changes for supporting lead optimisation.
AutoStere™
An in-context chemical scaffold replacement technology which examines all parts of the target molecule. Provides basis to explore opportunities to reuse chemistry across new target classes.
Proteins : ASA (Alignment Scoring Approach)
Enables the rapid rational design of activity enhancing single point mutations in a protein structure which can then be combined for subsequent rounds of screening. Used in optimisation of many different enzyme classes.
Proteins : ProShuffle™
A rapid in silico design of artificial protein homologs with up to 30% sequence variation retaining wild-type function with freedom to operate advantages.
Custom Solutions
We fully understand that each drug discovery campaign is unique. For any given project, a number of the technologies will be utilised as appropriate for the project workflow. We have a flexible approach to deliver solutions that work for you.
RxCelerate can support your entire drug programme from early discovery through preclinical phases.
Advanced small molecule and protein design services using our state-of-the-art ProtoDiscovery™ computational platform.
Get in touch
Call Us 01223 839557
Email Us [email protected]
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Dorothy Hodgkin Building,
Babraham Research Campus,
Babraham, Cambridge CB22 3FH