Computational Chemistry Resource
Molecular Design Consultancy for Drug Discovery
At CCR we have become expert in using computationl techniques to help Medicinal Chemists generate and evaluate ideas.
We believe that information from literature and databases form the platform for strong modelling and ideas generation.
We design experiments, both insilico and real to test hypotheses. This enhances decison making and maximises project gains.
Using results to iteratively improve our knowledge and models, leads to project success.
MOE - A complete suit of commercial modelling software for Protein and Small Molecule modelling.
Knime - A commercial Pipelining package for building work-flows and processing data.
DataWarrior - An analytics engine for handling Chemical Structures and large data sets.
PDB - The Public Repository for Protein Crystallographic Data
Chembl - Abstracted SAR data for Drug Research Literature
SureChem - Abstracted Structures from Patent Data
Emolecules - Commercially available small molecules
Zinc - Commercially available small molecules
COD - Small molecule crystalographic structures http://www.crystallography.net/cod/
Open Source Tools
SourceForge - Repository for open-source code
rDock - Molecular Docking into protein structures
PVM - Cluster Management Software
Pymol - Protein Visualisation
"R" - Statistics Package
IsoProbes TechnologyIsoProbes - a fragment based virtual screening methodology that can be built on top of any commercial docking software. IsoPockets - a method for comparing similarities and differences between protein cavities based pharmacophoric features Cur8 - an Informatics engine for organising project data and reports Buster - a method for comparing patent spaces and finding FTO Visual Informatics - a method for exploring the data held by a project.