Topomer CoMFA

Overview

Topomer CoMFA^® is a 3D QSAR tool that automates the creation of models for predicting the biological activity or properties of compounds. Topomer CoMFA models can be created in minutes, not days, can easily be used by both QSAR experts and QSAR non-experts, and the results are often comparable to traditional CoMFA analysis.

The quantitative, predictive 3D QSAR models developed in Topomer CoMFA can be used in Topomer Search to rapidly search for and identify the substituents and R-groups that are predicted to optimize the activity of your compounds.

Topomer CoMFA brochure    (113K)

Lead optimization and the value of 3D QSAR

Wouldn't you like the ability to predict which structural changes will optimize the biological properties of your lead series?  Wouldn't it be nice if you could quickly identify and suggest new R-Groups that are predicted to optimize biological properties?  With Topomer CoMFA, the power of quantitative 3D-QSAR activity predictions can be harnessed to solve these problems.

Classical 3D QSAR methods, such as Comparative Molecular Field Analysis (CoMFA^®), often provide accurate prediction of biological activity.  CoMFA models are very interpretable and suggestive of chemical changes that will improve biological activity.  However, these methods can require time-consuming, expert preparation (molecular alignment, conformer selection).

Topomer CoMFA minimizes the preparation needed for 3D QSAR analysis through an entirely objective and consistent set of alignment rules. Topomer CoMFA automates the creation of models for predicting the biological activity or properties of compounds, and these models can be created in minutes (not days!), can easily be used by both QSAR experts and QSAR non-experts, and the results are often comparable to traditional CoMFA analysis. 

Key Benefits

• CADD scientists can quickly determine whether a predictive Topomer CoMFA model is possible
• Quantitative, predictive 3D QSAR models developed in Topomer CoMFA can used in Topomer Search to search for and identify the substituents and R-groups that are predicted to optimize the activity of your compounds  
• Results generally comparable to traditional CoMFA analysis

• Results typically obtained in minutes, not days

• Automates the time consuming task of aligning structures prior to 3D-QSAR analysis
• Very usable by both the occasional QSAR user and the CoMFA expert

Download the Topomer CoMFA brochure for more information including prospective and retrospective validation studies and literature references.    Topomer CoMFA brochure    (113K)