ACD/Structure Design Engine—Optimize Molecules Based on Physicochemical and ADME Parameters

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

ACD/Structure Design Engine

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.

  • Generate analogs with Structure Design Engine's suggested substituent modifications based on user-defined physicochemical, ADME, and toxicity criteria
  • Modify sets of structures with the interactive optimization tool
  • Sort through hundreds of analogs by prioritizing structures according to specific property criteria with Percepta Profilers
  • Gain insight into structure-property relationships with Percepta Predictors
  • Create custom fragment libraries based on your in-house compound collection
  • Build synthetically accessible fragments using a set of retrosynthetic rules
  • Discover the most favorable regions in the physicochemical property space to achieve an optimal balance of relevant ADME characteristics
  • Identify structural fragments responsible for hazardous activity

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.
See a full list of predicted properties.

PhysChem

Aqueous Solubility
Boiling Point
LogD
LogP
pKa
Absolv
Sigma
Bio-Concentration Factor
Density
Freely Rotatable Bonds
H-Bond Donors and Acceptors
Index of Refraction
Molar Refractivity
Molar Volume
Molecular Weight
Parachor
Polar Surface Area
Polarizability
Rule-of-5
Surface Tension

ADME

P-gp Specificity
Oral Bioavailability
Passive Absorption
Blood-Brain Barrier Penetration
Plasma Protein Binding
Volume of Distribution
Cytochrome P450 Inhibition
Cytochrome P450 Substrate Specificity
Cytochrome P450 Regioselectivity
Maximum Recommended Daily Dose
Basic Pharmacokinetic Parameters (AUC, cp, tmax)

Toxicity

hERG Inhibition
Cytochrome P450 Inhibition
Genotoxicity
Acute Toxicity
Aquatic Toxicity
Irritation
Endocrine System Disruption
Health Effects
Carcinogenicity (Impurities Package)
Clastogenicity (Impurities Package)
DNA Damage (Impurities Package)
Mutagenicity (Impurities Package)

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.

  • Quickly leverage a library of structural fragments to explore a full range of potential analogs
  • Generate an unbiased set of analogs, that meet desirable property characteristics, using structural modifications proposed by ACD/Structure Design Engine
  • Explore a comprehensive list of structural possibilities using your own in-house fragment libraries
  • Easily choose the most promising structures using physicochemical and ADMET properties to sort results
  • Intuitive Structure Design interface allows chemists to use their own experience and leverage the power of the computational models/tools to quickly make rational decisions