Features & Capabilities

CONFORMER SEARCH allows to perform conformer generation based on a systematic approach applying a set of torsion rules for providing a set of all low-energy conformers according to a diversity criterion. Within seconds it is possible to explore several configurations that can be used as input for other methods for fine tuning.

Summary

CONFORMER SEARCH is a conformer generator for molecules with rotatable bonds with the aim to sys­tematically cover the conformational space and to pro­vide an ensemble of diverse low-energy conformers.

CONFORMER SEARCH uses a torsion-driving ap­proach following a set of algorithm-specific rules for generating conformers. The number of conformers to be tested can be controlled by the user. This con­formational space is visited randomly for ensuring an adequate sampling. Only conformers within a user-adjustable energy cutoff relative to the lowest energy conformation are considered. The energy is assessed using the MMFF94 force field. The diversity between two conformations is determined using the root mean square deviation and can be defined by the user.

CONFORMER SEARCH generates quickly a conformer ensemble which can be used as input for virtual screening experiments, higher level ab initio calculations or within QSAR modeling.

References

1. O’Boyle, T. Vandermeersch, C. Flynn, A. Maguire, C. Hutchison, CONFORMER SEARCH – Systematic generation of diverse low-energy conformers, J. Cheminform. 3 (2011) 8.
2. P. Ebejer, G.M. Morris, C.M. Deane, Freely Available Conformer Generation Methods: How Good Are They?, J. Chem. Inf. Model. 52 (2012) 1146-1158.