Drug discovery project design

Effective structure-activity relationship (SAR) generation is at the centre of any medicinal chemistry campaign. Much work has been done to devise effective methods to explain and explore SAR data for medicinal chemistry teams to drive the design cycles within drug discovery projects (1). Recent work on SAR generation highlights the commonly observed discontinuity of SAR and bioactivity data, the so-called activity cliffs (2). This also emphasises the need to empirically determine SAR for each lead... 

All of the more advanced library design capabilities described above can be integrated into the PGVL Hub platform in an intuitive way and utilized by medicinal chemists routinely to impact progression of drug discovery projects. 

Three chapters in Section II focus on the methods and applications of structure-based library design. Chapter 8 reviews the docking methods for structure-based library design. Chapters 9 and 10 contain two detailed protocols illustrating how to apply structure-based library design to the successful optimization of lead matters in the real drug discovery projects. 

The need and precision of a particular physicochemical property for decision making in a drug discovery project depend on the stage in the drug discovery process (see Figure 5.2). While calculated simple filters may be sufficient in library design,... 

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