Title |
Prediction of cyclin-dependent kinase 2 inhibitor potency using the fragment molecular orbital method
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Published in |
Journal of Cheminformatics, January 2011
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DOI | 10.1186/1758-2946-3-2 |
Pubmed ID | |
Authors |
Michael P Mazanetz, Osamu Ichihara, Richard J Law, Mark Whittaker |
Abstract |
The reliable and robust estimation of ligand binding affinity continues to be a challenge in drug design. Many current methods rely on molecular mechanics (MM) calculations which do not fully explain complex molecular interactions. Full quantum mechanical (QM) computation of the electronic state of protein-ligand complexes has recently become possible by the latest advances in the development of linear-scaling QM methods such as the ab initio fragment molecular orbital (FMO) method. This approximate molecular orbital method is sufficiently fast that it can be incorporated into the development cycle during structure-based drug design for the reliable estimation of ligand binding affinity. Additionally, the FMO method can be combined with approximations for entropy and solvation to make it applicable for binding affinity prediction for a broad range of target and chemotypes. |
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Geographical breakdown
Country | Count | As % |
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United States | 4 | 5% |
Germany | 2 | 2% |
United Kingdom | 2 | 2% |
Japan | 2 | 2% |
Brazil | 1 | 1% |
Unknown | 70 | 86% |
Demographic breakdown
Readers by professional status | Count | As % |
---|---|---|
Researcher | 26 | 32% |
Student > Ph. D. Student | 16 | 20% |
Student > Master | 8 | 10% |
Other | 5 | 6% |
Professor > Associate Professor | 4 | 5% |
Other | 10 | 12% |
Unknown | 12 | 15% |
Readers by discipline | Count | As % |
---|---|---|
Chemistry | 40 | 49% |
Agricultural and Biological Sciences | 9 | 11% |
Computer Science | 5 | 6% |
Pharmacology, Toxicology and Pharmaceutical Science | 4 | 5% |
Medicine and Dentistry | 4 | 5% |
Other | 5 | 6% |
Unknown | 14 | 17% |