The XED Force Field and Spark
Martin J. Slater, Andy Vinter · Methods and principles in medicinal chemistry · 2013
This chapter contains sections titled: Pharmacological Similarity – More than Just Chemical Structure Improving the Generation of Valid Molecular Fields The eXtended Electron Distribution (XED) Force Field The XED Force Field Applied to Scaffold Hopping in Spark How Spark Works Application of Spark in Drug Discovery Scenarios P38 Kinase Inhibitor Fragment Growing Using Spark Creating New Molecules New Potential Inhibitors The Far-Reaching Consequences of Using Molecular Fields as Measures of Similarity