Science

Overview

The primary focus of Moleculomics technologies are to provide molecular information to assist the discovery and development of new chemical compounds and therapeutics.  These technologies are the result of an academic track record of structural bioinformatics algorithm and software development since 2001. The resulting technologies are uniquely powerful and uniquely validated in their design, proofing and optimisation by extensive application to a number of protein families, including ion channels, transport proteins, enzymes, structural proteins, drug and viral receptors, reported in 40+ top quartile journal publications.

Protein Modelling
World leading 3D modelling and annotation of proteins from sequence at individual, family and whole proteome scale to reliably predict protein structure, including modelling of mutations
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Toxicity Screening
High throughput affinity screening and docking of compounds against panels of proteins of known toxicity to identify and eliminate problem compounds earlier within the R&D cycle
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Tissue Specific Screening
High throughput affinity screening and docking of specified compounds against any of 47 tissue specific panels of proteins to provide molecular and structural information to evaluate compound efficacy and toxicity
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Whole Proteome Screening
High throughput affinity screening and docking of compounds against whole proteomes to provide comprehensive molecular and structural information to evaluate compound efficacy and toxicity
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Pathway Analysis
Annotated Protein-Protein Interaction data pertaining to link Molecular Initiation Events (MIEs) with an understanding of Modes of Action and tissue specific pathway analysis
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Technology Platforms
Prepopulated platforms of protein-ligand or protein-protein interactions developed to your specification providing high value molecular and structural information, integrated to your existing workflow
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Human3DProteome
Human3DProteome is a breakthrough technology for rapid discovery of better and safer drug compounds – a comprehensive in silico platform of the entire human proteome (all the receptors, enzymes etc., encoded by the human genome), providing a unique molecular level structural database including detailed characterisation of active sites and millions of protein-compound interactions
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The structural modelling pipelines are based on both homology modelling and threading techniques to provide the most comprehensive and accurate outputs possible.   The structural modelling tools are supplemented with a series of tools to identify and derive a host of information relating to molecular interactions between structural models and compounds of interest.  These world leading tools include;

  • A protein modelling platform capable of modelling both wild-type and conformational differences of variant forms at pan-genome and multi-genome scale, based on both homology modelling and threading techniques to provide the most comprehensive and accurate outputs possible;
  • A machine learning based screening pipeline capable of systematically predicting and linking the interactions between proteins and molecules, to provide immensely valuable new knowledge of whole organism affinity and toxicity of millions of compounds and;
  • A structural-based high throughput platform integrated with an in vitro knowledgebase for the prediction of protein-protein interactions at whole genome scale.

The full scope of these technologies has been demonstrated in the establishment of whole proteome structural sets for human, two yeasts and a number of bacteria.  A series of tools have been developed, validated and applied to; protein modelling, lead discovery , toxicity screening  and pathway analysis tools .  For more information, please see the case studies below.

The Moleculomics technologies utilize the latest High Performance Computing approaches, scaled to identify interactions, not only at the targets of interest, but also elsewhere across the entire proteome or across several proteomes.

Increased scale of understanding of molecular interaction enables research and development times to be reduced by more rapid and wider identification of target hits while simultaneously reducing the risk of adverse or off-target interactions.

Moleculomics is the only company offering open-ended lead discovery, toxicity screening and protein network identification, that is completely unlimited in reach, and that is applied across multiple genomes.

Management Team
Find out more about the international team behind Moleculomics
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Our Services
An overview of the current range of services which we have to offer
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News
Latest company and industry news from the biosimulation sector
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Contact Us
Contact a company representative to discuss your next project
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