Molconn-Z is the standard program for generation of Molecular Connectivity, Shape, and Information Indices for Quantitative Structure Activity Relationship (QSAR) Analyses. New parameters and concepts of QSAR, including the E-State, have been introduced first in Molconn-Z. This release, in addition to being built on an all-new platform, introduces new capabilities to the Molconn-Z canon:

Unique Molconn-Z Computations in Version 4.00:

• New Group-Type counts, E-States and Hydrogen E-States.

• Improved descriptors for describing hydrogen bond donors, acceptors and internal hydrogen bonding.

• Enhanced hydrogen and non-hydrogen Atom-Type set.

• Consistent interface across multiple platforms: UNIX/LINUX, Windows, Mac OS-X.

• Consistent descriptor nomenclature.

The output parameters can be easily integrated into standard and advanced statistical analyses such as:

• Multiple Linear Regression
• Nonlinear Regression
• Partial Least Squares
• Discriminant Analysis
• Pattern Recognition
• Cluster Analysis
• Principal Component and Factor Analysis

Standard Molconn-Z Computations

• Molecular Connectivity Chi Indices: and

• Kappa Shape Indices: and

• Electrotopological State (E-State) Indices: S

• Molecular Connectivity Difference Chi Indices: d and d

• Atom-type E-State Indices.

• Group-type E-State Indices.

• Topological Equivalence Classification of Atoms

• Other Topological Indices:
  • Shannon Index
  • Information Indices
  • Wiener Number
  • Platt Number
  • Bonchev-Trinajstiç
  • Total Topological Index

• Counts of Subgraphs: paths, rings, clusters, etc.

• Vertex Eccentricities

Molconn-Z Parameters have been used in a large variety of unique studies:

• Biological/Medicinal QSAR Studies
• Environmental Property Modeling
• Physicochemical Property Modeling
• Molecular Similarity Analysis
• Inverse QSAR Method
• Molecular Classification Analysis
• Chromatographic Retention Analysis
• Powerful/Flexible Database Searching

More Information about Molconn-Z:

• Molconn-Z Products and Prices
• Molconn-Z Publications
• Third Party Programs Based on Molconn-Z
• On-Line Molconn-Z Manuals and Tutorials