Allchemy
Overview
Allchemy is a cutting-edge, US-based company founded by a team of PhD-level organic and computational chemists. The company focuses on delivering AI-based web applications tailored for organic and medicinal chemistry. Their innovative solutions have been experimentally validated and documented in various scientific papers, underscoring the reliability and scientific rigor of their approach.
Allchemy provides a comprehensive software platform that supports key stages of organic and medicinal chemical discovery. Its primary offerings include retro and forward synthesis, synthesizability assessment and bioactivity prediction. These functionalities are designed to streamline and enhance the workflows of chemists and researchers in both academic and industrial settings.
Interview featuring Dr. Maksymilian Karczewski, the Project Manager at Allchemy by SciY, where he discusses the inspiration and vision behind the founding of Allchemy, a trailblazer in AI-driven drug discovery.
Dr. Karczewski also highlights the strategic partnership with SciY, demonstrating how collaboration and advanced technology are transforming the landscape of medical research and drug development.
About Partnership
SciY is proud to announce a strategic distribution agreement with Allchemy, a pioneer in Artificial Intelligence (AI) driven drug discovery, co-founded by renowned experts Dr. Sara Szymkuć and Prof. Bartosz Grzybowski. This partnership is set to revolutionize the pharmaceutical landscape by expanding the reach of Allchemy’s innovative drug-discovery platform to new markets and enhancing the research capabilities of scientists worldwide.
Key Features
Data-Independent Component for Synthesis Design
Unlike other AI tools, Allchemy’s synthesis design component does not rely on existing literature precedents. Instead, it is data-independent, utilizing expert-coded reaction rules and heuristics that account for impossible or unlikely outcomes, that are rarely reported in publications or patents.
Reaction Categorization by Scale
Allchemy is the only synthesis planning software that categorizes reactions by scale—lab, pilot, and industrial—allowing users to tailor synthetic routes to different production levels.
By-Product Tracking
The platform keeps track of by-products that are essential for evaluating reaction efficiency, atom-economy and environmental impact.
Green Chemistry and Process Efficiency
Allchemy offers unique scoring functions that incorporate green chemistry principles and process efficiency metrics, enabling rapid assesment of synthetic routes.
Retrosynthesis and Forward Synthesis Modes:
The software supports both retrosynthesis (proposing syntheses for predefined molecules) and forward synthesis (designing libraries of compounds), making it versatile for various stages of chemical discovery.
Control Over Synthetic Methodologies Used by the Software
Both Retro and Forward Synthesis modes offer users complete control over the synthetic methodologies employed during the search. Users can define allowable temperature ranges, specify reagents, or directly enter the names of specific synthetic methodologies they wish to include or exclude.
Direct Integration of Allchemy with ELN
The integration of Allchemy with Arxspan Electronic Laboratory Notebook (ELN) brings a powerful synergy to the digital laboratory environment, streamlining workflows and enhancing research capabilities. If you have subscriptions to both Arxspan and Allchemy, you can benefit from an integration feature that combines the strengths of both platforms.
Activation and Configuration
To enable this integration, Arxspan must turn on a specific setting in your account. This activation process is handled on the backend and is seamless for customers, requiring no additional steps from your side. Once the setting is enabled, the Allchemy option becomes available for administrators to incorporate into custom experiment templates.
User Interface and Functionality
Administrators can add the Allchemy option to custom chemical experiments, making it accessible to end-users within the Arxspan ELN environment. When users create or access these custom chemical experiments, they will see a dedicated button for Allchemy. Clicking this button allows them to send structure data from Arxspan directly to Allchemy with ease.
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