CDPKit Applications

CDPKit comes bundled with a set of ready-to-use command line tools and GUI applications that help to master recurring tasks in modern computer-aided drug design (CADD) workflows. After installation, the provided programs can be found in the Bin sub-folder of the CDPKit installation directory. Currently, the following application areas are covered:

Application area	Program(s)
Pharmacophore screening	psdscreen
Pharmacophore screening database generation	psdcreate
Pharmacophore screening database management	psdmerge, psdinfo
Shape-based screening	shapescreen
3D structure generation	structgen
Conformer ensemble generation	confgen, genfraglib
Tautomer generation and standardization	tautgen
Stereoisomer enumeration	isogen
Chemical structure/reaction data inspection	ChOX