Centre for Molecular Design (CMD)

Research

Current projects

• Selection Bias in Multiple Regression
  When multiple linear regression models are constructed from a large pool of potential independent variables they suffer from an effect known as selection bias, which has the effect of making the resulting models appear more significant than they really are. This phenomenon is being investigated both analytically and using Monte Carlo simulations.

• Parasurf Project
  A novel QM, non atom based methodology for virtual screening based on molecular surface properties.

Previous projects

• Topological Descriptions of Molecular Shape
  Topological invariants of molecular shape based on van der Waals surface graphs are being studied for use in molecular similarity and QSAR.

• Zeolite Modelling
  Molecular modelling methods are being applied to inorganic materials to predict and rationalise structures and reaction mechanisms.

• Biological and Chemical Data Mining
  Extraction of decision trees from artificial neural networks trained on bioinformatic and chemoinformatic data.

• Mode of Action of Destruxin
  Studies of the mode of action of destruxin, a cyclic hexadepsipeptide, in collaboration with the BBSRC IACR Rothamsted.

• Non-Structural Database Searching
  The aim of this work is to create an environment in which compounds can be ranked by similarity to a target using not only the structural data, but also other data associated with the compounds (e.g. boiling point, toxicity, etc.).

• Drug-DNA Interactions
  Molecular mechanics and dynamics methods can be used to rationalise and predict the interactions between drugs and DNA.

• Improved Mathematical Methods for Drug Design
  Multivariate statistical techniques can be used to model the biological activity of drugs and agrochemicals with the aim of producing robust and accurate predictions.