The errors of our ways: taking account of error in computer-aided drug design to build confidence intervals for our next 25 years
The future of the advancement as well as the reputation of computer-aided drug design will be guided by a more thorough understanding of the domain of applicability of our methods and the errors and confidence intervals of their results. The implications of error in current force fields applied to drug design are given are given as an example. Even as our science advances and our hardware become increasingly more capable, our software will be perhaps the most important aspect in this realization. Some recommendations for the future are provided. Education of users is essential for proper use and interpretation of computational results in the future.
error computer-aided drug design drug design force fields precision computational chemistry drug discovery molecular modeling molecular dynamics crystal structure prediction