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/

SourceForge - Repository for open-source code

rDock - Molecular Docking into protein structures

PVM - Cluster Management Software

Pymol - Protein Visualisation

"R" - Statistics Package

IsoProbes - 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.