Cavitomix: AI cloud copilot for human-cavitome off-target search

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CavitOmiX: Cloud Copilot for Human-Cavitome Off-Target Search

Overview

CavitOmiX is Innophore’s cloud-based AI copilot for off-target search and drug-discovery research. Built on the human cavitome, it enables users to submit a protein binding site and receive a ranked list of structurally similar potential off-targets, with structural evidence for each match.

The approach compares binding cavities rather than relying only on protein sequence or overall protein structure. This can help identify relevant similarities that conventional sequence-based searches may not capture.

Technical Specifications

CavitOmiX is based on Innophore’s Catalophore™ point-cloud cavity technology.

3D cavity representation: Binding pockets are described by their shape and physicochemical properties.
Cavity-based matching: Similarities are assessed across multidimensional point clouds, including properties such as electrostatics, hydrophobicity, accessibility, hydrogen-bonding potential, and elasticity.
AI-assisted ranking: Matching information is used to rank potential off-targets.
Browser-based workflow: Users can run off-target searches in the cloud without local software setup.
Structural evidence: Results include the structural basis behind each reported cavity match.

TRL and Validation

CavitOmiX is a commercially available cloud software tool within Innophore’s Catalophore software portfolio. The underlying technology is also available in on-premise, desktop, and PyMOL-integrated workflows.

Results are intended to support hypothesis generation and prioritisation. Potential off-target findings should be evaluated through appropriate experimental, pharmacological, and safety-validation workflows.

Partnership Opportunities

CavitOmiX can support:

Drug discovery teams: Identify and prioritise potential off-targets during target selection and compound-design work.
Drug-safety teams: Add structure-based evidence to early safety and side-effect assessments.
Medicinal chemistry groups: Investigate binding-site similarities to guide follow-up studies and repurposing hypotheses.
Structural biology teams: Combine cavity analysis and visualisation with PyMOL-based workflows.
Biotech and academic partners: Explore human-proteome cavity relationships in target de-risking and translational research.

More information is available on Innophore’s software overview and technology page.

About Innophore GmbH

Innophore GmbH is a biotechnology company that provides a platform for enzyme and drug discovery through its proprietary Catalophore technology. Founded in 2017 in Graz, Austria, the company uses artificial intelligence and 3D point-cloud analysis to characterize protein binding sites rather than focusing on proteins alone. This methodology allows the company to conduct cavity-based searches across entire proteomes, offering capabilities that exceed traditional sequence or fold comparison methods. By transforming molecular structure into actionable data, Innophore supports research and development pipelines by identifying and optimizing protein candidates for applications in biotechnology, pharmaceuticals, and industrial processes.

The company's technology is utilized by global partners in sectors including healthcare, chemicals, and consumer products to accelerate R&D and improve safety. Innophore’s solutions enable clients to detect potential off-target interactions, reduce side effects, and optimize therapeutic or industrial enzymes more efficiently. The company gained significant industry recognition during the COVID-19 pandemic by rapidly identifying the SARS-CoV-2 main protease as a drug target. Innophore maintains collaborations with major technology partners, such as NVIDIA, to leverage advanced computational platforms like BioNeMo for large-scale structural modeling and drug discovery predictions, helping clients bring products to market with greater speed and precision.