How can we more quickly and efficiently extract the rich complexity of information and knowledge embodied in the three-dimensional structure of a protein-ligand complex? In the February 2015 toolkit release OpenEye extends the ability to represent complex, three-dimensional protein-ligand structures in two dimensions with the deployment of Ligand Depiction in Proteins, LDiP 1.0. This will save medicinal chemists and protein biophysicists countless hours staring at lists of complexes in 3D molecule viewers, instead enabling them to focus quickly on key compounds, key interactions or key properties.
We have moved our documentation landing page to a more memorable address http://docs.eyesopen.com. It features a fresh landing page and should deliver our content in double time. Your current bookmarks will still work but we recommend using http://docs.eyesopen.com as your number one resource for our applications and toolkits. The popular Python Cookbook has some additional examples which highlight useful functionality and new features: Visualizing Electron Density, by popular customer request. Highlight Fragments, using our new OEMedChem TK. Depicting CSV, using the new ability to read CSV in OEChem 2.0. Happy reading!
Welcome to OpenEye’s new blog site. We’ve made a number of changes and improvements to the site including separating the site into two main sections. The first section is Ant’s Rants (of course) where Anthony will continue to provide his commentary on larger issues affecting the industry as a whole. The second section is the general company blog (which is where you are now) that we are opening up to a larger body of contributors within the company. You can expect to see more regular posting here on a wide variety of topics of interest to the company and our users. Check back often (or subscribe to the RSS feeds below) to stay informed and learn more about what we’re doing! Ant’s Rants RSS OpenEye Blog RSS
Just recently, Swann et al. of Abbott Labs published “A Unified, Probabilistic Framework for Structure- and Ligand-Based Virtual Screening” in the Journal of Medicinal Chemistry. If you haven’t read it yet, I highly recommend it. The paper is a very interesting extension of previous work done by Muchmore et al., also of Abbott Labs. Muchmore’s paper, “Application of Belief Theory to Similarity Data Fusion for Use in Analog Searching and Lead Hopping,” presented a system for calculating a quantitative estimate of the likelihood that any two molecules will exhibit similar biological activity based on ligand similarity. Swann’s paper extends this work to include information obtained from structure-based virtual screening using docking. He focuses primarily on three metrics in the paper: the CGO score from the FRED docking program, the combined shape and color Tanimoto scores from ROCS, and the 2D fingerprint similarity calculated using ECFP6. This is remarkable because they have created a unified and extensible system that effectively combines both structure- and ligand-based information in a meaningful way to assign probabilities of equipotency between any two molecules.
I am frequently being asked by our users whether OpenEye’s licensing model allows them to run OpenEye software in the cloud. As this appears to be a common concern and a potential legal stumbling block for many groups, I want to make sure that our answer is unambiguous and clarified here.
The short answer to this question is YES!