drug2drugs

OSAKA, Japan –With the aim to increase your success rate in drug discovery, Fujifilm has developed drug discovery support service drug2drugs which utilizes AI-AAM®, an Artificial Intelligence and Chemical Simulation-based Amino-Acid Mapping service. drug2drugs provides you multiple active compounds with different scaffolds from only one information i.e the structure of one active compound.  There is no need of even the target protein information.

Fujifilm has developed AI-AAM® (AI-Amino-Acid Mapping), a new scaffold transformation method based on AI and chemical simulation, with the aim of increasing the number of active compounds with various scaffolds from one active compound. Scaffold transformation using AI-AAM® requires only the structural information of an active compound, not the information of the target protein.

The AI-AAM® is a novel simulation technology that combines a unique "Amino-Acid Mapping (AAM) descriptor" along with proprietary AI technology to design new compounds with stable structures. AAM descriptor predicts the binding strength between proteins and compounds by quantifying the binding strength between 20 types of amino acid residues, the constituent elements of proteins, and compounds.

This technology enables the automatic searching and design of new candidate compounds from the structural formulas of existing active compounds. AI-AAM uses "AAM descriptors" calculated from the structural formulas of existing active compounds to search automatically and design new compounds with different scaffold while keeping equivalent binding strength to the target protein. 

This approach realizes an inverse problem-solving method to estimate causes from results, allowing not only searching with compound libraries but also designing compounds with previously unthought-of structures. Furthermore, it achieves high convenience and versatility as it does not require vast experimental data for the three-dimensional structures of target proteins, which can vary by disease. Simply applying AI-AAM to the structural formulas of existing pharmaceutical candidate compounds allows for the exploration and design of new compounds.

We launched drug2drugs based on AI-AAM, a drug discovery support service for pharmaceutical and pesticide related companies. The content of the service includes (i) scaffold hopping of lead ligands, (ii) hit compound search using bioactive peptides, and (iii) lead-optimization by partial structural modification using AI-AAM.