Table 2
(continued)
S. No.
De novo design
software or
program
Year of
publication Concept of function
Receptor
(R)/Ligand
(L) based Reference
25 DycoBlock 1999 Force field and solvent accessible
surface
R[58]
26 LEA 2000 QSAR prediction based on 3D
descriptors
L[59]
27 LigBuilder 2000 Empirical scoring R [60]
28 TOPAS 2000 Molecular similarity function L [61]
29 F-DycoBlock 2001 Force field and solvent accessible
surface
R[62]
30 ADAPT 2001 Based on weighted sum of dock score,
clogP, MM, number of rotatable
bonds and hydrogen bonds
R[63]
31 Pellegrini & field 2003 QSAR prediction based on target
specific
R[64]
32 SYNOPSIS 2003 Electrical dipole moment and
empirically derived HIV-RT scoring
R[65]
33 CoG 2004 Molecular similarity scoring L [66]
35 Nikitin 2005 Hydrogen bond, grid based
electrostatic interaction
R[67]
36 LEAD3D 2005 Molecular docking with independent
property
R[68]
37 Flux 2006 Stochastic searching with ligand-based
similarity scoring
L[69, 70]
38 GANDI 2008 Force field R and L [71]
39 COLIBREE 2008 Based on chemical advance template
search topological pharmacophore
similarity
L[72]
40 SQUIRReLnovo 2008 Shape and pharmacophoric features
based generation
L[32]
41 Hecht & Fogel 2009 GOLD fitness scoring L [73]
42 MED-hybridise 2009 MED sumo score R [74]
43 MEGA 2009 Multi objective fitness scoring R [75]
44 AutoGrow 2009 Molecular docking score R [76]
45 NovoFLAP 2010 Ligand-based scoring with structural
and pharmacophoric features
L[34]
46 PhDD 2010 Pharmacophore-based de novo design L [28]
(continued)
De Novo Design of Ligands 79