OpenEye Releases new Version of its Automatic Ligand-Fitting to Crystallographic Density Application AFITT

OpenEye Scientific Software, Inc. has announced that it will release version 1.3 of its automatic ligand-fitting to density application AFITT at the 15th PSDI Workshop in Autrans, France.

AFITT is the only application to offer a fully automatic ligand-fitting process that optimizes a real-space fit to density while keeping conformational strain to a minimum. A number of crystallography software tools provide automated construction of 3D protein coordinates, but are less adept at handling ligand structures.

“This is largely a consequence of the greater complexity of medicinal chemistry and chemical informatics compared with protein chemistry,” explained Dr. Gregory Warren, Senior Applications Scientist at OpenEye. “At OpenEye, we approached the problem from the small molecule angle, as described in the literature. That’s how we make the difference.”

“AFITT v1.3 is a major release,” said Brian Kelley, Research Scientist / Senior Developer at OpenEye, and AFITT Product Manager. “The new GUI, inherited from the latest VIDA release, provides a higher level of intuitiveness and comfort, as well as compatibility with our plug-in utility, VIVANT. Density maps and structures can be displayed inside Microsoft® PowerPoint® and web pages using VIVANT.”

He continued: “We have also introduced a number of technological enhancements in density finding, protein modeling and refinement dictionary generation. But the most significant additions are probably the new command-line tools for both ligand-fitting (FLYNN) and refinement dictionary writing (WRITEDICT). Both programs have been seamlessly integrated into the crystallography program, Coot®.”

He concluded: “This provides our users with powerful means for integration and automation, which are critical in the application of high-throughput crystallography to pharmaceutical lead identification.”

At the PSDI workshop on October 28-30, Dr. Warren will give a product review entitled: “Automatic Ligand Conformer, Placement and Refinement Dictionary Generation Using AFITT,” while Mr. Kelley will present a poster on the “Evaluation of Automated Ligand Placement Using AFITT.”