HomeServicesSoftware & Digital PlatformsAIDDISON™ AI Drug Discovery

AIDDISON™ AI Drug Discovery


AIDDISON™ drug discovery software combines the power of artificial intelligence (AI), machine learning (ML), and computer-aided drug design (CADD) methods to act as a valuable toolkit for medicinal chemistry needs. As a unified platform for efficient and effective ligand-based and structure-based drug design, it integrates all the facets for virtual screening and supports methods for lead discovery and lead optimization.


  • Fully-integrated software: One platform hosts all in-silico drug discovery tools for seamless data flow. No need to switch between tools and re-format data.
  • Machine-learning models: Implemented for the first time, models are trained on proprietary and proven experimental assay data from pharma with the ultimate flexibility to further train on additional proprietary datasets.
  • Generative modeling: The platform facilitates de novo small molecule design with desired ‘drug-like’ properties.
  • Cloud-native system: Secure, scalable, on-demand cloud services support complex computations for reliable results faster.
  • Highest security standards: ISO 27001 certification ensures secure end-to-end data flow.
  • Easy to use: Versatile and intuitive tool accelerates drug discovery. 
  • Time saving & cost-efficient: In-silico screening provides faster and more effective decision making from molecule design to chemical synthesis.


The image depicts a digital illustration of a molecular structure situated between two smartphone screens, symbolizing the intersection of technology and chemistry. The molecule is composed of atoms represented by spheres in shades of light blue, red, pink, and yellow, connected by lines that illustrate the bonds between them.

De-novo Molecular Design

Explore unbound chemical space using AI-based generative chemistry model with built-in synthesizability evaluation.

The generative model empowers you to:

  • Generate drug-like molecules and improve the diversity of search output based on AI model
  • Optimize synthesis accessibility score based on SYNTHIA™ retrosynthesis software
The image is an artistic representation of colorful molecular structures superimposed on a background of binary code, highlighting the fusion of biology and digital technology. The molecules, depicted in green, blue, red, yellow, and orange, symbolize various atoms and bonds, while the binary code background suggests the field of bioinformatics.

Similarity and Pharmacophore Search

Discover billions of virtual molecules of interest with 2D structural and pharmacophore similarity methods. Powered by FTrees, BiosolveIT.

This feature enables you to:

  • Explore ultra-large, commercial, and proprietary chemical spaces using chemical structure similarity match and pharmacophore search
  • Automatically calculate physicochemical and ML-based ADME predictions
The image features a complex organic molecule with various atoms depicted as colored spheres linked by lines to represent bonds. Surrounding the central molecule are smaller atom clusters, possibly functional groups or fragments, each highlighted with a distinct colored background to differentiate the molecule’s parts or types.

Shape-based Search

Align 3D molecule structures to a reference ligand to identify the closest matching drug candidates with shape search. Powered by Flare™, Cresset.

Filter, sort, and cluster to extract the optimal subset of molecules based on:

  • Multi-parameter optimization of ‘drug-like’ properties
  • Dimensionality reduction and graphical inter-property correlation
The image illustrates a molecule with a complex structure, encircled by a pink ribbon-like shape. It features atoms in shades of gray, blue, red, and yellow, connected by sticks to represent bonds.

Molecular Docking

Confirm molecule interaction of hundreds of desired drug candidates with the active site of the protein for best protein-ligand binding. Powered by Flare™, Cresset.

Finalize the set of drug candidates based on:

  • 3D molecule alignment
  • 3D property evaluation using shape-based alignment and protein-ligand interactions

User Testimonials

"AIDDISON™ is an integrated and easy-to-use tool for lead identification that brings together a suite of tools for modeling, docking and scoring molecules.” 
-SVP, Drug Discovery,
 Emerging Biotech

"With various prediction, docking, and analysis tools, this software will enable you to speed up drug discovery.”
-Head of Chemistry,

"AIDDISON™  combines data analytics with the ability to search several virtual databases to efficiently do hit expansion while incorporating preliminary molecular modeling to provide structural insights.”
-Drug Discovery Medicinal Chemist,
Emerging Biotech

"A one-stop-shop for medicinal chemists interested in molecular modeling and large chemical space exploration.”
-Medicinal Chemist,
Emerging Biotech


Experience how the AIDDISON™ AI-platform can provide the inspiration and innovation to drive your drug discovery efforts faster and cheaper.

Contact Our Team to Learn More

Related Product Resources

Related Webinars

A digital illustration of a laptop displaying a simplistic human figure next to a pink rectangle, all set against a yellow background.
Optimizing Data-Driven Drug Design with AIDDISON™ Software & GOSTAR®

In this webinar, discover how the latest update of AIDDISON™ software, newly enhanced with GOSTAR® robust databases, empowers medicinal chemists to revolutionize their workflows.

Sign In To Continue

To continue reading please sign in or create an account.

Don't Have An Account?