A molecular informatics view on best practice in multi-parameter compound optimization
The difference between biologically active molecules and drugs is that the latter balance an array of related and unrelated properties required for administration to patients. Inevitability, during optimization, some of these multiple factors will conflict. Although informatics has a crucial role in...
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| Veröffentlicht in: | Drug discovery today 2011-07, Vol.16 (13), p.555-568 |
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| container_title | Drug discovery today |
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| creator | Lusher, Scott J. McGuire, Ross Azevedo, Rita Boiten, Jan-Willem van Schaik, Rene C. de Vlieg, Jacob |
| description | The difference between biologically active molecules and drugs is that the latter balance an array of related and unrelated properties required for administration to patients. Inevitability, during optimization, some of these multiple factors will conflict. Although informatics has a crucial role in addressing the challenges of modern compound optimization, it is arguably still undervalued and underutilized. We present here some of the basic requirements of multi-parameter drug design, the crucial role of informatics and examples of favorable practice. The most crucial of these best practices are the need for informaticians to align their technologies and insights directly to discovery projects and for all scientists in drug discovery to become more proficient in the use of
in silico methods. |
| doi_str_mv | 10.1016/j.drudis.2011.05.005 |
| format | Article |
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| ispartof | Drug discovery today, 2011-07, Vol.16 (13), p.555-568 |
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| source | MEDLINE; ScienceDirect Journals (5 years ago - present) |
| subjects | Alignment Arrays Biological and medical sciences Computational Biology - methods Computer Simulation Drug Design Drug Discovery - methods Drugs General pharmacology Humans Medical sciences Models, Molecular Optimization Patients Pharmaceutical technology. Pharmaceutical industry Pharmacology. Drug treatments Scientists |
| title | A molecular informatics view on best practice in multi-parameter compound optimization |
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