Computational Chemistry Resource

Molecular Design Consultancy for Drug Discovery

25 years of Computational Chemistry Experience

Hit Finding

Hit to Lead

Lead Optimisation

IsoProbes: Molecular Fragment Docking

Commercial Compound Selections

Virtual library Design

Biologcally Active Chemical Spaces
Potency Optimisation

Model Improvement

Synthetic Libraries





Data Analysis

Structure Based Design

Med Chem Project Support

Database/Literature/Patent Searching

Analysis of SAR

Shape, Pharmacophore and Property Profiling

Selection of Commercial Screening Sets
Visualisation and overlay of 3D Structures

Sequence Comparison

3D Homology Models

Active Site Mapping

Protein Dynamics

Fragment Docking

Virtual Screening

Small Molecule Modelling

Pharmacophore Elucidation

Library Enumeration

Library Profiling/Clustering/Sampling

Conformer Generation/Charges/Tautomers

Molecular Docking

Design of Synthetic libraries

News: 30th July 2018.

Autotaxin publishes in J.Med.Chem

News: 19th July 2017.

Pulmocide Respiratory Syncytial Virus (RSV) Project

Project reaches FIH

Bioorg Med Chem Letts, Vol 27 (10), 15 May 2017, p2201-2206

News: 4th July 2017.

Charnwood Molecular teams up with Computational Chemistry Partner, CCR

Charnwood Molecular has signed a collaboration agreement with computational chemistry specialist, CCR, a Structure Based Design Consultancy headed by John King-Underwood.

By partnering with CCR, Charnwood Molecular is able to further extend its offering for effective drug discovery. This partnership will deliver contract services which help chemists design, discover and optimise small molecules against particular project targets.

CCR provides the benefits of 25 years of experience in drug discovery gained in big pharma, biotech and consultancy, encompassing many different projects and target classes. Since its conception in 2003, CCR has enabled many of its clients to achieve significant growth and success. CCR will assist Charnwood Molecular in providing the following skills to medicinal chemistry projects:

  • Molecular Modelling
  • Structure Based Design
  • Computational Medicinal Chemistry
  • Informatics and Data Handling

Commenting on the partnership with Charnwood, John King-Underwood said: “We work with a range of partners to enhance and meet clients’ research efforts. We are delighted to be working with Charnwood Molecular at an exciting time when they are growing and working with more and more small companies needing to access first class discovery chemistry contract services. We all look forward to delivering our partnership to clients across the world.”

Dr Robin Wilkes, Director of Business Development at Charnwood Molecular stated: “CCR’s reputation, experience in tackling computational problems and proactive approach makes them the ideal collaborator for the fast-moving medicinal chemistry projects that we are increasingly working on. By adding these services and expertise to the Charnwood Molecular portfolio, we have further broadened our capabilities as a collaborative and enabling company to support drug discovery organisations.”