256th ACS National Meeting | Boston

Boston, MA
August 19-23, 2018

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 also be presenting Awards to the Winners of the Outstanding Junior Faculty Awards at the COMP Poster Session on Tuesday, August 21

 

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Webinar - Modeling Water: Real or an illusion?

"Modeling Water: Real or an illusion?" was presented by Greg Warren, Ph.D., Senior Applications Scientist  on Wednesday, April 11, 2018 at 12pm ET / 9am PT (US). 

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OpenEye Toolkits v2018.Feb released

OpenEye is pleased to announce the release of OpenEye Toolkits v2018.Feb. These libraries include the usual support for C++, Python, C#, and Java.

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OMEGA v3.0.0 released


OpenEye
 is pleased to announce the release of OMEGA v3.0.0. This major release adds many significant new features and fixes several bugs.

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VIDA v4.4.0 released


OpenEye is pleased to announce the release of VIDA v4.4.0This upgrade adds several new features and fixes many previous issues.

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BioIT World Expo 2018

Boston, MA
May 15-17, 2018

OpenEye will be attending and presenting at BioIT World this year

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255th ACS National Meeting | New Orleans

New Orleans, Louisiana
March 18-22, 2018

OpenEye will be presenting the following talks: 

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Drug Discovery Chemistry 2018

San Diego, CA
April 2-6, 2018

OpenEye will be attending and presenting at Drug Discovery Chemistry.

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