3decision® in the Drug Discovery Pipeline

3decision® completes your Computer-Aided Drug Design tool stack and supports the entire SBDD teams with: 

  • Target assessment: Quickly build the list of targets and evaluate their druggability.

  • Lead optimization: Easily share and access new structures, also quickly perform structure comparison & overlay

  • Off-targets evaluation: perform early toxicology assessment by searching for similar ligands or pockets

  • Working with Biologics: Automatic antibody sequence annotation, detecting CDR regions and loops in contact with antigens, and characteristics of antibodies (heavy/light chain, etc.).

Get a more detailed overview of 3decision® characteristics by looking at the three use cases

Case 1: Early stages of a new project

  • Search and download existing structures on the target and homologous proteins.

  • Find druggable binding sites.

  • Identify potential off-targets.

  • Find existing binding chemical matter for your target or related proteins (homologous, off-targets).

  • Download superimposed structures to use them in modeling tools to build pharmacophores and/or run virtual screening campaigns.

  • No structures for the target yet? Search for homologous proteins and identify the best templates to build homology models from with some visual aid.

  • Search similar proteins and extract crystallization parameters.

  • Modelers might run molecular dynamics with their favourite software and upload different model structures that represent the conformational flexibility of the protein.

  • Developing in-vitro, in-vivo assays? Check mutations in the binding site between species in 3D to avoid undesired surprises.

Case 2: Lead Optimization Loop

  • Upload a new structure: new holo-structure resolved, new docking model, new homology model.

  • Prepare a 3D scene comparing this new structure with the previous ones in the project to highlight differences of potential interest. For example, a new subpocket opens, giving room to add new functional groups to the ligand.

  • Compare against off-target structures to reveal mutations in the binding site that could be exploited to gain specificity.

  • Share the scene with your colleagues using a simple URL link. This will serve as a basis for discussion and decision-making.

  • At some point, new molecules will be synthesized, and new crystal structures will be resolved, restarting the loop in this way.

Case 3: Collaborate in Drug Discovery Project

  • Use 3decision® as a common ground for analysis and ideation for drug discovery

  • Organize structures, models and ligand collections in projects

  • Find and reuse ideas created in other projects and research programs

  • Export analyses and data to common data formats

  • Integrate 3decision into your IT ecosystem via flexible REST APIs