Cited 13 times since 2011 (0.9 per year) source: EuropePMC Drug discovery today, Volume 16, Issue 13-14, 13 2 2011, Pages 555-568 A molecular informatics view on best practice in multi-parameter compound optimization. Lusher SJ, McGuire R, Azevedo R, Boiten JW, van Schaik RC, de Vlieg J
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.
