ACD/Structure Design Suite

ACD/Structure Design Suite includes:

• ACD/Structure Designer: This core module offers a powerful interface for choosing substituent modifications and evaluating suggested analogs with their associated physicochemical properties. Read about the two related products: ACD/Structure Design Suite and ACD/Structure Designer.
   
  • The Substituent Database—a compilation of organic chemical substituents that have appeared in clinically-evaluated compounds, together with their physicochemical properties. Contains approximately 29,500 neutral, acidic, and basic substituents, and heterocycles.

ACD/Structure Designer builds on the capabilities of the individual products listed below. These products are also included with ACD/Structure Design Suite as individual modules. We recommend reviewing the technical information and other specific sections of particular products for a detailed overview of structure and data import/export options, algorithms used for the calculations, and specific details distinctive for each individual module of the package.

• ACD/Solubility DB: Calculates the aqueous solubility at any pH, as well as intrinsic solubility and solubility of the chemical dissolved in pure (unbuffered) water.
   
• ACD/LogD: Calculates the distribution coefficient, logD, pH-dependent logP, and related properties such as the bioconcentration factor (BCF) and organic carbon adsorption coefficient (K_oc) at any pH.
   
• ACD/pK_a DB: Calculates accurate acid-base ionization constants (pK_a values) at 25°C and zero ionic strength in aqueous solutions, for almost any drawn organic structure. Each calculation is provided with both its 95% confidence interval and a detailed report on how it has been carried out, including Hammett-type equation(s), substituent constants, and literature references where available.
   
• ACD/LogP DB: Calculates the octanol-water partition coefficient (logP) for a wide range of neutral chemical compounds. Each calculation is provided with its 95% confidence interval.
   

  Training Tools—ACD/Structure Design Suite also includes our advanced training tools, System Training and Accuracy Extender, for all four PhysChem modules (pK_a, logP, logD, and solubility). These tools allow you to improve prediction accuracy for compounds in your chemical space, offering you the ability to add your own experimental property measurement data to enhance the algorithm.
   

• ACD/Sigma: Allows you to directly access the electronic substituent constant, σ, calculated for selected fragments of your molecule or the substituents of your library.
   
• ACD/ChemSketch: Provides fast estimation of density, molar volume, molar refractivity, index of refraction, parachor, dielectric constant, and other properties.
   

To discuss your trial evaluation of this software, please contact sds@acdlabs.com.