What's New
What's New in the Latest Version
Application Note
Structural Optimization of Leads to Improve ADME Properties
Customers Say
“Our experience with [SDS] is that it can be very useful to an organization’s drug discovery efforts. Evidence shows that it has saved resources, which ultimately impacts development time. If it could shorten the lead optimization time for even one program in a year, the impact would be tremendous.”

Principal Scientist, PTC Therapeutics

ACD/Structure Design Suite

Software for the optimization of chemical structures with regard to physicochemical property endpoints.

ACD/Structure Design Suite (SDS) is a tool to help chemists optimize the physicochemical properties of their compounds. The software suggests alternative substituents (at a site/sites on the molecule) to drive the property of choice in the desired direction. SDS will help you investigate diverse substituents to adjust aqueous solubility, lipophilicity (logP or logD), or change the ionization profile (pKa) of your molecule. Automatic enumeration of results provides a list of alternative structures for you to consider. You can also calculate the full property profile for enumerated structures, and analyze results to make more informed decisions about future synthetic endeavors.

Features
  • Use the optimization wizard to guide you through SDS’s workflow
  • Consider an array of possibilities for structure optimization using the diverse substituent database, comprised of approximately 30,000 neutral, acidic, basic, and heterocyclic groups
  • Enumerate structures with single/multiple substitutions
  • Import up to 1000 compounds for fast and accurate prediction of logP, logD, aqueous solubility, and pKa, along with an array of molecular properties (including density, molar volume, Rule-of-5 violations, and more).
  • Analyze results using graphing tools to select structures with the most balanced property profile
  • Train prediction models with in-house data to accommodate novel chemistry
Benefits
  • Identify novel substituents without significantly changing topology, electronics, or other desired characteristics of the lead
  • Explore property-based structure optimization
  • Plan future synthetic work around well balanced analogs, and molecules that comply with property restrictions
  • Ease literature searches in new chemical space with fast and accurate naming of new suggested analogs
Additional Resources

How does ACD/Structure Design Suite Work?

Full List of Compatible File Formats for Import/Export

Vendor File Format
ACD/Labs *.sk2
Adobe Acrobat (output only) *.pdf
Symyx *.mol, *.sdf, *.rxn
ChemDraw *.chm, *.cdx
ISIS Sketch *.skc
InChI  
SMILES  
Chemical Markup Language (output only) *.cml
GIF image format *.gif
PNG image format *.png
JPG image format (input only) *.jpg
Windows Bitmap *.bmp, *.dib
Paintbrush (output only) *.pcx
TIFF Bitmap (output only) *.tif
HTML (output only) *.html
Windows Metafile *.wmf
ChemSketch 1.0 (input only) *.mst, *.rtp
  1. Some file formats require the installation of ChemBasic Goodies, a separate download and installation for freeware users
  2. You can still input structures from unsupported formats by opening the file with another program and pasting it into ACD/ChemSketch as an OLE object

As well as the comprehensive ACD/Structure Design Suite, we also offer a ‘lite’ version (ACD/Structure Designer) for those not interested in the details of PhysChem predictions and model training. See a comparison of the functionality of these two products.

  ACD/Structure Design Suite ACD/Structure Designer
Obtain physicochemical predictions based on ACD/Labs' industry-standard prediction tools Up to 1000 compounds at once Up to 1000 compounds at once
Includes a database of substituents, and allows import of users' own libraries of fragments checkmark checkmark
Offers various parameters for optimization, and selects the substituents based on user input checkmark checkmark
Uses a software wizard to navigate through the selection process checkmark checkmark
Enumerates the list of suggested analogs and calculates their physicochemical properties checkmark checkmark
Offers multiple view and comparison options for evaluation of the proposed analogs checkmark checkmark
Allows import of chemical data from a variety of formats Up to 1000 structures at a time Up to 1000 structures at a time
Allows export of the results to many third-party applications, including Microsoft® Excel® checkmark checkmark
Displays detailed calculation protocols for the calculated physicochemical properties checkmark -
Access reference databases (for logP, logD, aqueous solubility, pKa, and sigma) checkmark -
Allows users to train the calculation protocol with their own experimental values to augment the prediction accuracy for their novel chemical classes checkmark -