Hello,
Below is a link to the press release for a paper that provides an example of how modelling can compliment experimental techniques in the quest for new or improved drug candidates. In this case the subjects are the nicotinic acetylcholine receptor (nAchR) subtypes associated with smoking addiction pathways. Selective binding of drugs to inhibit or partially antagonise the alpha4/beta2 subtypes is believed to increase the efficacy and decrease side-effects of smoking cessation therapies such as Varenicline, targeting nAchRs. The modelling contributions in this paper included producing homology models for extracellular domains of the receptor subtypes (see image below), docking the cytisine derivative compounds into each of these and performing molecular dynamics simulations using GROMACS. Careful examination of the compound behaviour and binding interactions within the different receptor subtypes allowed a rationalisation for the observed in vitro binding affinities.
http://www.bristol.ac.uk/news/2018/june/nicotine-receptors.html