メルク株式会社ライフサイエンス（シグマ アルドリッチ ジャパン合同会社） List of Products and Services

"Synthia" is a retrosynthetic analysis tool developed over 15 years through a collaboration between organic chemistry and computer science. It not only verifies the interactions at the reaction centers at each step of the reaction but also evaluates the selectivity of the reaction, including stereoselectivity and regioselectivity, as well as the influence of incompatible functional groups across the entire molecule. This tool accelerates the development of organic synthesis, achieves cost reduction, and provides organic chemists with new ideas. 【Features】 ■ Organic chemists encode reaction rules ■ Advanced and sophisticated algorithms ■ Over 65,000 reaction rules ■ Proposes practical synthetic routes ■ Analyzes novel routes that have not been reported *For more details, please refer to the PDF materials or feel free to contact us.

"AIDDISON + SYNTHIA" is a seamless software solution. Utilizing software integration to discover, optimize, and synthesize new molecules. By matching the generative AI "AIDDISON" for de novo design with the retro-synthetic analysis software "SYNTHIA," we bridge the gap between virtual concepts in chemistry and the real world. 【Features】 ■ Identification of lead compounds ■ Optimization of lead compounds ■ Planning of retro-synthesis ■ Optimization and scale-up *For more details, please refer to the PDF document or feel free to contact us.

AIDDISON" is a platform that combines artificial intelligence (AI) and computer-aided drug design (CADD) tools to integrate virtual screening in medicinal chemistry, scaffold hopping, identification of hit compounds, and optimization of lead compounds into one. Using generative methods and machine learning models trained on experimentally validated ADMET data, it guides the search in ultra-large chemical spaces and the de novo design of synthesizable compounds that resemble drugs. It also incorporates well-known robust chemical transformation rules in the SA-space. 【Features】 ■ De novo molecular design ■ Similarity and pharmacophore model searching ■ Shape-based searching ■ Molecular docking simulations For the synthesis of target compounds, we also recommend the retro-synthesis analysis software "SYNTHIA." *For more details, please refer to the PDF materials or feel free to contact us. If you wish to request a demo, please contact us and indicate "Demo Request.

This document introduces "AIDDISON," developed to facilitate the discovery and optimization process of compounds in drug development. It includes rich information on features such as projects, molecular libraries, and molecular sets, as well as idea generators like similarity search, virtual chemical space, and formoscore search. The content is designed to be easily referenced when considering implementation. Please feel free to download and take a look. 【Contents (partial)】 ■ Introduction ■ Features ■ Idea Generators ■ Evaluation Functions ■ SYNTHIA and Shopping Cart *For more details, please refer to the PDF document or feel free to contact us.