ROTATE Classic - Generation of Sets of Diverse Conformations

Rotate Classic

ROTATE Classic (the classic command-line version of ROTATE) generates a diverse and user controlled set of molecular conformations starting from a given 3D model. It provides several methods to the user to fully or partially explore the conformational space in order to influence the number of output conformations while retaining a maximum of structural diversity and ensuring a balanced sampling of the conformational space.

ROTATE Classic has been specifically designed to generate conformations of biological relevance and is robust and powerful enough to process large datasets of chemical structures.

Features & Functionality

  • Performs fully automated or user-controlled conformational analysis starting from a single 3D structure
  • Generates sets of diverse and low-energy conformations
  • Handles molecules of any size with ring systems of any size
  • Provides means to control the conformation generation process
    • Adjustable control of energy content of conformations
    • Adjustable RMS threshold to remove similar conformations
    • Selection of rotatable bonds to be processed
  • Handles a broad range of organic chemistry
  • Processes a small to medium-sized, typically drug-like molecule in about 3-4 s on average on a 64 bit Linux workstation

User Interface

  • Command line interface supporting batch mode
    • Supports standard chemical file formats such as SD/RD file, SYBYL MOL/MOL2 or PDB

System Requirements

  • x86 Linux RHEL5/6

Additional Info

Downloadable PDFs

Slide Show

ROTATE Classic - Generation of conformations


A demo version of ROTATE Classic is available for downkoad in our Download Area (after registration).