title: Computational chemistry in pharmaceutical research: at the crossroads.
abstract: Computational approaches are an integral part of pharmaceutical research. However, there are many of unsolved key questions that limit the scientific progress in the still evolving computational field and its impact on drug discovery. Importantly, a number of these questions are not new but date back many years. Hence, it might be difficult to conclusively answer them in the foreseeable future. Moreover, the computational field as a whole is characterized by a high degree of heterogeneity and so is, unfortunately, the quality of its scientific output. In light of this situation, it is proposed that changes in scientific standards and culture should be seriously considered now in order to lay a foundation for future progress in computational research.
authors.affiliation: Department of Life Science Informatics, B-IT, LIMES, Program Unit Chemical Biology and Medicinal Chemistry, Rheinische Friedrich-Wilhelms-Universität, Bonn, Germany. bajorath@bit.uni-bonn.de
authors.forename: Jürgen
authors.initials: J
authors.lastname: Bajorath
mesh_terms: D001690:Biological Science Disciplines / Q000639:trends; D002621:Chemistry / Q000639:trends*; D003201:Computers / Q000639:trends*; D055808:Drug Discovery / Q000639:trends*; D006801:Humans