Link prescriptions to medical conditions to pave the way for more repurposed drugs

      By David Cavalla, Numedicus Limited.     Repurposed drugs are often subject to off-label generic substitution, making them an unattractive development route for some pharmaceutical companies. Dave Cavalla argues that linking prescriptions to medical conditions would make it easier for companies to re-coup costs and open the way to market for repurposed

Read More…

CEO end of year message 2016

2016 has been a year of exciting developments for Cresset. We have been working hard on developing an outstanding new software tool for discovery, we have expanded our services offering and we have broadened our global network of customers and collaborators. A new workbench for structure-based design I am delighted to announce that our new

Read More…

Dr Scoffin, Cresset CEO, chairs and presents at International Congress of Medichem, Nanjing, China, 16-19 November 2016

Cambridge, UK – 15th November 2016 – Cresset, innovative provider of software and contract services for small molecule discovery and design, is pleased to announce that this week, Dr Robert Scoffin, CEO, will chair the ‘Sym 203: Pioneering Screening Technologies for Lead Compounds’ session at the Annual Congress of Medichem in Nanjing, China. Dr Scoffin

Read More…

3D-RISM: Better water positions through improved electrostatics?

Professor Dr Paolo Tosco presented 3D-RISM: Better water positions through improved electrostatics? at the German Chemoinformatics Conference, Fulda, Germany. on 7th November. Abstract The Reference Interaction Site Model (RISM) is a modern approach to solvation based on the integral equation theory of liquids[1]. It has seen increasing use as a method to analyse the structure

Read More…

Review of Cresset seminar at the Chem-Bio Informatics Society Annual Meeting 2016, Japan

 Over 60 delegates attended this seminar, hosted by Cresset and Level Five (Cresset’s distributor in Japan) during the CBI Annual Meeting 2016, Tokyo, October 25th-27th. Dr Giovanna Tedesco presented presented A picture tells a thousand words: Using activity cliffs maps to understand SAR. She focused on the combined use of activity cliffs analysis, as implemented

Read More…

October 2016 newsletter

Progress in structure-based design at Cresset We have made great strides towards our new product in the last six months. Find out more about our progress and what is left to do ahead of our planned beta release in early 2017.   What’s great about Lead Finder? Mark Mackey, Cresset CSO, explains why we chose

Read More…

What’s great about Lead Finder?

We recently announced our collaboration with BioMolTech, a small modeling software company best known for their docking software, Lead Finder. Cresset has been traditionally focused on ligand-based design, but as we expand our capabilities into more structure-based methods we realized that we would have to supply a robust and accurate docking method to our customers

Read More…

Progress in structure-based design at Cresset

Last year we announced our intention to develop a new structure based design application based on key research projects that we have been working on at Cresset. We have showed that our XED force field has significant advantages in the calculation of electrostatic protein interaction potentials and the calculations of water positions and energetics using

Read More…

New updated Spark reagent databases now released monthly

In our April 2016 newsletter we announced the release new reagent databases derived from eMolecules building blocks. These new reagent databases closely relate Spark results to the chemistry that is immediately available to you and enable rapid assessment of reagent availability. An enhanced set of rules process reagents into R-groups and provide availability information from

Read More…

Build and cluster diverse 3D libraries

Cresset Discovery Services (CDS) worked with BioBlocks to analyze their fragment library to maximize coverage of 3D chemical space. As part of the project, we developed an innovative clustering method that made it possible to assess the 3D similarity across their virtual database of over 1.5 million fragments. The goal of the project was to

Read More…