ACD/Structure Designer

Structure Design and Optimization for Chemists

ACD/Structure Designer is a complementary software tool to ACD/Structure Design Suite (SDS), and is a subset of the overall capability of the SDS application. It is specifically suited to address the lead optimization needs of an organic synthetic chemist, without the additional functionalities available in SDS that may only be used by scientists with expertise in physical organic/computational chemistry. This software affords medicinal and synthetic chemists the capability to quickly identify structural modifications to their lead compounds that will provide analogs with improved molecular physical properties (which effect select ADME, biological or environmental parameters) while retaining the identified pharmacaphore in the parent compound.

ACD/Labs' methodology is based on the underlying correlation between the ability of a compound to solubilize or transverse across membranes (biological or environmental) and the corresponding structure-dependant physicochemical parameters (such as pK_a, logP, logD, and solubility as a function of pH). ACD/Structure Designer (and SDS) is based on ACD/Labs' industry-standard molecular and physical property prediction software and uses an internal database of approximately 29,500 substituents (including over 2000 found in clinically evaluated compounds). You can also easily include your own customized in-house library of substituents. Analogs with optimized physicochemical properties suggested by the software are easily ranked and chosen based on a number of selection criteria.

When applied to lead optimization challenges, this software helps to:

• Complement the chemist's knowledge while injecting fresh ideas into a project
• Focus synthetic efforts on derivative compounds and analogs with desired physicochemical properties, thereby reducing the number of compounds that must be synthesized to achieve this goal by a hit-and-miss approach

ACD/Structure Designer was developed with the synthetic chemist in mind, incorporating a simplified interface and functionality to specifically address the needs of a chemist facing the challenges of designing a series of analogs with optimized characteristics. ACD/Structure Designer can be complemented by the ACD/Structure Design Suite (SDS) software, recommended for expert physicochemical or computational chemists working together with the synthetic chemists on lead optimization projects. To compare the functionality of these two products, click here.

For additional materials on ACD/Structure Design Suite (SDS) and ACD/Structure Designer, please review the links on the left-hand navigation pane.