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Home > Products > SYBYL-X > Ligand-Based Design > Advanced CoMFA

Advanced CoMFA

Expert Tools for QSAR Analysis and Lead Optimization

Overview

The basic tools needed to build powerful, predictive models of biological activity (or any other property) from molecular structure are provided in SYBYL®'s QSAR module. These include molecular field generation tools, least-squares (PLS, PCA, and SIMCA) and non-linear (hierarchical clustering) analysis tools. The most powerful of these techniques can be extended, and their application automated, using the Advanced CoMFA® module. These expert analysis tools allow the capture of more chemical information pertinent to the successful prediction of activity. The expert graphics tools in Advanced CoMFA allow easier communication of results to other team members, and to the larger scientific community.

Advanced CoMFA Brochure (551k)

Advanced CoMFA allows focusing of standard steric and electrostatic CoMFA fields on spatial regions which best describe variation in biological activity.

Key Benefits

  • More field classes and cluster management tools
  • Techniques for improving weak models
  • Region Focusing to increase model resolution and visual clarity
  • Enhanced tracking of analysis results
  • Ability to survey combinatorial libraries for prospective leads