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ACD/Structure Design Engine

Optimize Leads to Improve Bioavailability, Increase Solubility, and more...

Structure Design Engine is a structure generation and lead optimization tool that works with ACD/Percepta Profilers and ACD/Percepta Predictors to permit the exploration of new ideas while providing immediate feedback on the likely impact of structural changes on property outcomes. Users can now rapidly generate large libraries of analogs around lead compounds with an optimal balance of relevant physchem, ADME, and Tox properties.

Explore New Ideas with Computer-Aided Drug Design for Lead Optimization

Structure Design Engine uses a library of structural fragments and substructure regions selected by the chemist to build promising analogs that display favorable property outcomes. Calculated physicochemical and ADMET properties can be used to sort results and help chemists select the most promising structures.

Design a Full Range of Analogs with Desirable Properties

Discover structural modifications that may not have been initially considered using Percepta's algorithms to propose non-biased sets of analogs, and explore the extensive structural combination possibilities using your own in-house fragment libraries.

Target Synthetically Accessible Compounds

Build your own fragment library specific to your industry-specific project goals using Structure Design Engine's tools. Use applicable molecular libraries, containing functional groups of interest in your work, and apply ACD/Structure Design Engine's set of retrosynthetic rules to generate viable substituents.

Stop wasting time synthesizing poor compounds

Prioritize synthetic and research efforts to focus optimization efforts on compounds with favorable physchem and ADMET properties, saving you time, effort, and money. ACD/Percepta Structure Design tools and intuitive interface make it easy to evaluate optimization projects, accelerating more quality lead compounds through the drug pipeline.

The Power of Structure Design with Property Predictions

ACD/Structure Design Engine, in combination with Profilers and Predictors, give users full control over lead optimization, including the ability to design, screen, and evaluate compounds, using PhysChem, ADME, and toxicity predictions.

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