“Although the development of computational models to aid drug discovery has become an integral part of pharmaceutical research, the application of these models often fails to produce the expected impact on productivity.” The first line of the abstract of this paper introduces the subject and problem succinctly. This important paper covers into the reasons for this lack of success and covers some critical ground on assessing models and incorporating them into med chem workflows in a timely manner. The paper is on the heavy side of statistics but the charts in Fig. 3 should prove useful for assessing models. Following this paper a blog entry from Pat Walter was published online – this is well worth a read too.
Healthy skepticism: assessing realistic model performance
Here is a follow up blog that is well worth a read: