Table 1.

Conformation sampling methods

Method	Search space	Search strategy	Search method	Scoring function
Caesar [ 39]	Incremental search of torsion angles combined with distance geometry for ring systems	Fragment based	Systematic	CHARMm force field
Catalyst [ 40]	Incremental search of torsion angles with subsequent energy minimization	Non-fragment based	Simulation (MD)	CHARMm force field
Conan [ 41]	Incremental search of torsion angles	Fragment based	Systematic	–
Confab [42]	Incremental search of torsion angles	Non-fragment based	Systematic	MMFF94
Confgen [ 31]	Random walk on energy surface calculated using a truncated version of OPLS_2001	Non-fragment based	Simulation (MC)	MMFFs/OPLs_2001
Corina [ 43]	Knowledge based rules derived from CSD	Non-fragment based	Systematic	Reduced force field for optimizing only ring systems
Enumerated Torsions (et) [18]	Incremental search of rule-based torsion angles	Non-fragment based	Systematic	–
Mimumba [ 15]	Incremental search of knowledge-based torsion angles from CSD	Non-fragment based	Systematic	Relative frequency of experimentally observed conformations
Moe (low mode MD) [44]	Constant temperature MD	Non-fragment based	Simulation (MD)	MMFF94
Moe (stochastic search) [22]	Random perturbations of rotatable bonds in increments biased around 30°	Non-fragment based	Simulation (MC)	MMFF94
Moe (Confimport) [22]	Pregenerated fragment conformations obtained from stochastic-search	Fragment-based	Simulation	MMFF94
Moe (systematic) [32]	Incremental search of torsion angles	Non-fragment based	Systematic	MMFF94
Omega [ 33]	Knowledge based torsions from analysis of molecules in PDB and conformations generated by MMFF94	Fragment based	Systematic	MMFF94
RDKit [ 34]	Distance geometry	Non-fragment based	Simulation (distance geometry)	UFF