OpenEye will be attending and presenting at the 256th ACS.

Please join us for the following talks:

Conformational Analysis and Visualisation of Macrocycles in Solution and the Solid-State

Dr. Paul C. D. Hawkins Head of Scientific Solutions, OpenEye Scientific

Molecules containing large rings, or macrocycles, have become of greater and greater interest to the drug discovery community over the past decade. A key part of productively exploiting this class of molecules as therapeutics is understanding their conformational landscape, and there have been a number of different approaches to this problem presented recently. Here we will present a new approach to macrocycle conformation sampling based on distance geometry. In the most extensive comparison performed to date in this area we evaluate our method against a wide variety of other algorithms in reproducing conformations found in the solid-state, the most popular approach to validating conformer generators.
While conformations found in the solid-state are easy to validate against, and are relevant to a number of problems in macrocycle design, including pose prediction by docking and structure-guided lead optimization, generating conformations relevant to the solution state is also important. We will present preliminary data on the use of distance geometry to generate conformations in a variety of environments that are consistent with experimental data from NMR spectroscopy and new methods to analyse and interpret these conformational ensembles.

Accelerating problem solving and decision making in medicinal chemistry through visualisation

Dr. Paul C. D. Hawkins Head of Scientific Solutions, OpenEye Scientific

Modern ligand discovery and optimization projects, and chemists involved in those projects, rely heavily on complex three-dimensional data for success. Whether this data is obtained from experiment (structural data from crystallography), or computation (active site pose and interaction predictions, molecular simulations, quantum mechanics) it is valuable and frequently expensive to obtain. Efficient conversion of this 3D data into comprehensible information and then into actionable knowledge to drive the project is a problem that is exacerbated by a language barrier; the natural language of project chemists is 2D, while the native form of the highest value data that they use is 3D.

Here we present an approach to the effective and efficient visualization of 3D data in 2D in order to accelerate the process of decision making in ligand design. Examples of this approach will be provided for data often analysed in 2D (crystallography, pose prediction) and from methodologies that, while commonly used in medicinal chemistry, are not generally interpreted in 2D, including molecular dynamics and quantum mechanics.

OpenEye will be presenting the following talks: