Performing chemical modifications using the Library Enumerator in Flare™
In this article, we demonstrate how the tautomeric or protonation state of specific ligands can be altered, using the 'Library ...
Welwyn Garden City, UK – 27 June 2013 – Cresset, innovative provider of chemistry software and services, announces that under a new agreement, Victrix CMCC will use Cresset’s software for their computational chemistry consulting projects. Cresset’s Spark, Forge and Torch software will help Victrix clients carry out structure-based drug design projects and to build predictive 3D SAR models for lead identification.
“Victrix is very pleased to be able to offer our clients access to Cresset’s software,” says Dr Adam Kallel, CSO of Victrix. “Cresset’s field based software significantly expands our ability to help clients with programmes that have little or no structural information.”
Dr Kallel adds, “I have been a believer in field based methodology since I began work in the pharmaceutical industry and I was an early adopter of the Cresset technology. I believe the XED force field that underlies Cresset’s software provides the ability to model molecules and their molecular fields in a way that is as close to high level quantum mechanics as possible, giving valuable insights into structure reactivity relationships. I strongly recommend its use and am very pleased to provide this functionality to Victrix clients.”
“We are delighted that Victrix has chosen to use Cresset’s software for their consulting projects,” says Dr Robert Scoffin, CEO of Cresset. “Our field based approach of using 3D electrostatics and shape to understand molecular function is particularly valuable when there is no information available about the protein target. We look forward to Victrix clients experiencing the difference our software will make to their research.”