Molecular Mechanics and Conformational Analysis in Drug Design

Molecular modelling has truly "come to age". Computational chemistry techniques are now routinely used to simulate chemical and physical properties before synthesis. The widespread availability of high-performance computer processing power combined with an abundance of computational chemistry software has allowed non-specialists to do modelling previously reserved for specialists. However, the software has not yet evolved to the point where its results can be taken on faith. All outputs are highly dependent on the inputting assumptions,