3D Coordinates “Ensembling” with Conformator


3D Coordinates “Ensembling” with Conformator

December 11, 2023 16:48 CET

We’re thrilled to introduce the Conformator, a cutting-edge command line tool designed to generate diverse 3D conformations for a given set of compounds.

Several computational drug discovery workflows require 3D coordinates of molecules as input for subsequent processing. Those tasks can include the docking of rigid molecules, 3D-QSAR modeling, molecule alignment/superpositioning, machine learning approaches, and various others. The Conformator computes these 3D coordinates with exceptional accuracy, surpassing other available tools with respect to molecular geometries and speed.

The Conformator supports the most commonly used molecule formats such as SMILES and sdf as input to generate a diverse set of 3D representations of compounds. Users have the flexibility to customize runs based on the desired number of calculated coordinates, with the option to compute root-mean-square deviations (RMSD) for the output. This tool provides a versatile and efficient solution for researchers engaged in diverse drug discovery applications.

If you are interested in the scientific background of the Conformator, read the original publication following this link.

Feel free to download and assess the Conformator with no obligations. Get it here.