TopoPlex

Overview

TopoPlex is a software tool for estimating molecular structure complexity based on a user-provided starting material database. The structural complexity analysis performed by TopoPlex provides a rapid and effective ranking technique which can be used for estimating synthetic accessibility, or for elimination of structures with unfeasible molecular motifs.

The method is based upon the common assumption that a structure has low structural complexity if it contains chain and ring structural motifs (patterns) which frequently occur in existing drugs or commercially available starting materials.

The diagram on the right demonstrates the enumeration of chain and ring patterns of an input structure.

Brochure

Features

Is an easy-to-use command-line tool
Estimates molecular structure complexity
Comes with two complexity databases and the combination of these two:
- a database built from commercially available starting materials
- a database derived from existing drugs
Comes with a complexity database builder to allow users to generate their own complexity database
Provides several options to control the workings of TopoPlex
Reads input structures from MDL SDfiles
Saves structures with complexity scores into MDL SDfiles

Platforms

Supported operating systems:

Linux

Estimate structural complexity

Related links

Overview

Features

Platforms