On the use of volume maps in the conformational analysis of vitamin D analogs.
Dot maps used to represent the calculated conformations of the side chain of vitamin D derivatives are improved by replacing dots by coloured balls to create volume maps and to identify particular energy windows. Two procedures to define a relative activity volume, based on a pair of analogs with distinctly different biological activity and conformational behaviour, are presented.
Van Haver
D
D
University of Gent, Department of Organic Chemistry, Belgium.
De Clercq
P J
PJ
D002117:Calcitriol / Q000031:analogs & derivatives* / Q000737:chemistry*; D002151:Calorimetry; D003198:Computer Simulation; D008958:Models, Molecular; D008968:Molecular Conformation; D015394:Molecular Structure; D013329:Structure-Activity Relationship; D013816:Thermodynamics; D014807:Vitamin D / Q000031:analogs & derivatives* / Q000737:chemistry*
D014807:Vitamin D; D002117:Calcitriol