June Q2 2025 - Product Update Webinar: AI+ and Curves

In our most recent Q2 2025 Product Update webinar, the CDD Vault team showcased two major areas of enhancement: the newly launched AI⁺ Module and expanded Curves Module functionality. These features were developed in direct response to feedback from scientists working in structure-based drug discovery and complex assay analytics.

In case you missed the live session, below is a recap of the major updates and use case demonstrations.

AI⁺ Module Now Available in CDD Vault

The AI⁺ Module integrates deep learning models from NVIDIA BioNeMo, enabling users to execute protein folding and molecular docking tasks entirely within CDD Vault—no external software or infrastructure required.

Key capabilities:

• Protein Structure Prediction
  Use AlphaFold2 and ESMFold directly in Vault to predict structures from amino acid sequences. Output files (PDB) are linked to registered batches and viewable in the 3D Molecule Viewer.
• Ligand Docking
  Perform docking simulations using DiffDock, with binding pose visualization and scoring. Docking can be triggered from experimental protocols using Vault-registered sequences and ligands.
• Batch Folding + Docking
  Combine multiple folding and docking jobs into a single import workflow using structured spreadsheets. Supports multi-target, multi-ligand scenarios.
• 3D Visualization + Collaboration
  Inspect surfaces, residues, and pose quality in the Molecule Viewer. Share results across collaborators with full traceability.

New Curve Types and Fit Models

The Curves Module has been expanded with additional curve types and improved support for customized fit workflows across ADME, PK, enzyme kinetics, and cell-based assays.

New curve options demonstrated:

• Exponential Decay
  First-order kinetics for microsomal stability and similar ADME workflows.
• Exponential Accumulation + Decay
  Models dual-phase responses, e.g., proliferation/apoptosis, with auto-calculated rate constants (K1, K2).
• Biphasic Sigmoid Fit
  Supports dual-mechanism agonists or combination dose-response data. Outputs include left/right IC50s and slope parameters.
• Michaelis-Menten Enzyme Kinetics
  Calculates KM and Vmax directly from substrate concentration and reaction rate inputs.
• PK Curve Fits (IV + PO Dosing)
  Includes AUC, Cmax, Tmax, half-life, and elimination rate constant calculations. Supports species and dose group comparisons.
• Line Graphs + Scatter Plots
  For data visualization without model assumptions—ideal for body weight tracking, raw signal trends, and in vivo studies.