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Inventum Drug Design Platform – Overview

Our platform leverages cutting-edge AI to accelerate molecular design, covering ligand generation, binding site identification, molecular docking, scaffold growth, and interaction analysis. Backed by in vitro validation, Inventum.AI ensures real-world applicability and reliability, delivering precise affinity and ADMET predictions — all within an intuitive, user-friendly interface.

Introduction​

This user manual will guide you through the platform’s features, helping you navigate its capabilities and optimize your research process. Whether you are an experienced scientist or new to molecular modeling, Inventum.AI empowers you with AI-driven insights to accelerate discovery and innovation.

Key Technical Advantages​

1. A precise algorithm for ligand-protein binding sites identification​

Site Radar showed higher accuracy compared to Fpocket and PUResNet algorithms.

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2. Accurate classification of ligand-protein binding sites​

Our algorithm predicts the chemical class of their presumptive natural ligands.

overview 2

3. A high ability to predict the binding mode​

SiteMap facilitates the identification of optimal docking positions for primary fragments and generated structures.

overview 3

4. A high correlation with experimental ligand-protein affinity data to predict the binding mode​

Our algorithm significantly outperforms known energy-based solutions and delivers results comparable to those of other modern state-of-the-art techniques.

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5. A strong ability to distinguish between positions of different atom types​

Our models enable us to accurately define suitable atom types (e.g. H-bond donors, H-bond acceptors, hydrophobic atoms) based on macromolecular environment.

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