Computational chemistry in pharmaceutical research: at the crossroads

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 bac...

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Bibliographic Details
Published in:Journal of computer-aided molecular design 2012, Vol.26 (1), p.11-12
Main Author: Bajorath, Jürgen
Format: Article
Language:English
Subjects:
Animal Anatomy
Biological Science Disciplines - trends
Chemistry
Chemistry - trends
Chemistry and Materials Science
Computation
Computational chemistry
Computer aided design
Computer Applications in Chemistry
Computers
Computers - trends
Culture
Drug Discovery - trends
Foundations
Heterogeneity
Histology
Humans
Integrals
Morphology
Perspective
Pharmaceuticals
Physical Chemistry
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Summary: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.
ISSN:0920-654X
1573-4951
DOI:10.1007/s10822-011-9488-z