13 October 2007

FROG Hops into the Open Source Commons

FROG - FRee Online druG 3D conformation generator - is not a program I was aware of, but it sounds pretty cool:

Frog is an on-line service aimed at generating 3D conformations for drug-like compounds starting from their 1D or 2D descriptions. Given the atomic constitution of the molecules and connectivity information, Frog can identify the different unambiguous isomers corresponding to each compound, and generate single or multiple low-to-medium energy 3D conformations, using an assembly process that does not presently consider ring flexibility. Tests show that Frog is able to generate bioactive conformations close to those observed in crystallographic complexes.

Cooler still, its code is being released under the GPL:

On behalf of the OpenBabel project, I am pleased to announce that Dr. Bruno Villoutreix (INSERM, University of Paris 5) and Dr. Pierre Tufféry (INSERM, University of Paris 7) have generously donated their code to OpenBabel. This code will be incorporated into OpenBabel under the GPL in the coming months, making fast and accurate SMILES-to-3D conformer generation available to the open source community for the first time.

The open source commons just got richer. (Via Peter Murray-Rust.)

2 comments:

Deepak said...

Very nice. Can't wait to try it out

glyn moody said...

Enjoy.