Reaxys 預測逆合成加速逆合成分析和預測

提高合成化學的成功率。Reaxys 將高品質的反應數據與 AI 相結合，以提供科學可靠的預測。這些預測已被製藥和化學工業以及學術界的藥物和合成化學家嘗試並接受。

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Lonza case study for Reaxys Predictive Retrosynthesis

Lonza’s Small Molecules division proves Reaxys Predictive Retrosynthesis delivers shorter and more effective routes

Synthesis routes for novel and known molecules at your fingertips

Optimize lab time by accessing diverse synthesis routes and detailed reaction conditions. Backed by an extensive body of chemistry knowledge, Reaxys provides:

AI-powered predictions based on 420,000+ expert rules, reflecting real-world chemistry
Experimental procedures from over 70 million reactions for each synthesis step in a single unified view, supporting step-by-step planning
150 million commercially available starting materials used as end points, making routes easy to take to the lab

Combine your chemistry expertise with an interactive tool

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AI models can optimize parameters for idea generation, or you can customize routes with advanced options:

Control selectivity with built in chem-, regio- and stereoselective strategies.
Guide retrosynthesis by selecting bonds to break or protect and intermediates to include or exclude.
Discover innovative disconnections with editable and customizable route design.
Go green and reduce costs by defining building block prices and maximum route lengths.
Get more applicable routes ending in commercially available starting materials.

Address your synthesis project’s unique requirements

Design synthesis routes faster and smarter using innovative technology. With Reaxys Predictive Retrosynthesis:

Select from models by Iktos and Pending AI to generate diverse, robust routes in minutes.
Protect your research — from queries to results to IP — within the secure Reaxys environment.
Use the API to seamlessly integrate predictive models into your chemistry ecosystem.

What users say

“As AI continues to shape the future of scientific research, we are confident that Reaxys offers the most advanced retrosynthesis technology available.” — Colin Sambrook Smith, Director of Computational Sciences and Informatics, Sygnature Discovery (Read the news release.) “Reaxys outperformed basically any other tool because of the combination of quality [of the prediction] and reference quality.” — Bart Herle, Senior Scientist, Boehringer Ingelheim (See the Global Reaxys User Day presentation.)

“This is actually pretty cool that this program [Reaxys Predictive Retrosynthesis], sort of, can eliminate a bias here that we might have had for this molecule and actually give us something new here. And even if it has problems at a point, we can actually use the ability to custom build a route to guide it towards a route which we are more comfortable with and think can potentially succeed.” — Moritz Classen, Carreira Research Group, ETH Zurich (See the presentation.)

Reaxys Predictive Retrosynthesis 加速逆合成分析

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