Presenting the LLM-driven Workflow Orchestrator

In drug design, many "universal" AI solutions often fail to address the unique biological complexities of specific targets, requiring extensive manual intervention and still lacking effective customization.

Introducing the LLM-driven Workflow Orchestrator, a pivotal component of the AI-powered multi-platform ecosystem developed by Receptor.AI. The Orchestrator enhances drug discovery by offering a target-focused approach that integrates multiple therapeutic modalities and mechanisms of action. By incorporating both dynamic ligand and protein structural insights, it significantly improves the accuracy and breadth of the drug discovery process.

Why the Orchestrator makes a difference:

• LLM-driven Workflow Construction: Automatically constructs customized workflows using a versatile library of AI models, tailored to specific indications, modalities, and mechanisms of action.
• Advanced Target Preparation and Compound Design: Utilizes AI structure prediction and AI-enhanced molecular dynamics, coupled with generative chemistry for novel compound design.
• Off-Target Assessment Workflows: Designs highly selective compounds against structurally distinct and highly similar off-targets such as isoforms, allele variants, and mutants.
• Compound Ranking and Consensus Score: Optimizes over 80 parameters — including activity, selectivity, ADMET, and physchem properties — to provide project-specific consensus scores correlated with target, modality, delivery route, and indication.
• Active Learning Integration: Continuously improves compound optimization by incorporating experimental validation feedback.

Proven Impact:

Built upon rigorously validated technologies — including our leading AI-docking model ArtiDock and a proprietary PPI prediction AI model surpassing AlphaFold-Multimer — the LLM-driven Orchestrator has powered over 40 projects with an impressive 85% success rate, making a tangible impact in drug discovery.

We are excited to see how the Orchestrator will continue to revolutionize drug discovery by automating customized project designs and accelerating the development of novel therapies for challenging targets.