Drug Targeting & Design
The main objective in drug design is to foresee whether a given particle will bind to a target and if so how unequivocally. Molecular mechanics or molecular dynamics are regularly used to predict the conformation of the little particle and to model conformational changes in the biological targets that may happen when the little molecules ties to it. The remedial reaction of a drug relies on the cooperation of drug molecules with cell on cell membrane related biological events at receptor sites in concentration dependent manner.
Molecular mechanics methods may also be used to provide semi-quantitative prediction of the binding affinity. Also, knowledge-l scoring function may be used to provide binding affinity estimates. These methods use linear progression, device knowledge, neural networks or other statistical techniques to derive predictive binding affinity equations by fitting experimental affinities to computationally derived interaction energies between the small molecule and the target.
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