Skip to main content

Advertisement

Figure 3 | BMC Bioinformatics

Figure 3

From: Bioactive conformational generation of small molecules: A comparative analysis between force-field and multiple empirical criteria based methods

Figure 3

Heat map showing the distribution of gyration radius of the conformers obtained by each test protocols designed for FFBM and MECBM. The names of the different protocols are defined as M-F where M is the method chosen to execute conformational sampling job, F is the type of force field adopted. The scale of each molecule panel covers the full range of gyration radius encountered across all conformations within the energy threshold window (20 kcal/mol above the global lowest energy identified by each test run). The intensity of the cell colour is proportional to the fractions of conformations that fall in each bin.

Back to article page