Macs in Chemistry

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virtual screening

OpenEye Toolkits v2015.October released


OpenEye have announced the release of OpenEye Toolkits v2015.October. These libraries include the usual support for C++, Python, C# and Java.

New Features

  • FastROCS TK was added to the OpenEye toolkits collection
  • Molecule reading performance improvement in OEChem TK
  • The capabilities of the OEBio-Fragment Network have been expanded
  • 213 new ring templates have been added to the OEChem TK built-in ring dictionary

The full release notes give more details

In particular note the 2015.Oct release is the last to support Mac OSX 10.8 so time to upgrade if you have not already done so.


Grand Challenge 2015: Prediction of ligand poses, and affinity ranking


Grand Challenge 2015: Prediction of ligand poses, and affinity rankings, for the protein targets HSP90 and MAP4K4. Stage 1 predictions are due November 16, 2015; Stage 2 predictions are due February 1, 2016. For details, and to sign up and participate, please see

SAMPL5: Prediction of aqueous host-guest binding free energies and, optionally, enthalpies for three host-guest series. A series of aqueous-organic partition coefficients may also be added in the next several weeks. Predictions are due February 1, 2016. For details, and to participate, please see

These challenges are organized by the Drug Design Data Resource, which is based at UC San Diego and supported by a grant (U01GM111528) from the NIH's National Institute of General Medical Sciences. They are made possible by generous donations of data, pre-publication, from AbbVie, Genentech, the CSAR initiative at U. Michigan, and Professors Lyle Isaacs (U. Maryland) and Bruce Gibb (Tulane U.)


ROCS 3.2.1 released


OpenEye have just announced the release of a new version of ROCS.

ROCS is a fast shape comparison application, based on the idea that molecules have similar shape if their volumes overlay well and any volume mismatch is a measure of dissimilarity. It uses a smooth Gaussian function to represent the molecular volume, so it is possible to routinely minimize to the best global match. Novel and interesting molecular scaffolds can be identified using ROCS against targets often considered very difficult for computational techniques to address.