Computational Drug Discovery and Design

Table 2
List of De novo design software or programs.

S. No.

De novo design

software or

program

Year of

publication Concept of function

Receptor

(R)/Ligand

(L) based Reference

1 HSITE or 2D

skeletons

1989 Steric constraints and hydrogen bonds R [35]

2 3D skeletons 1990 Steric constraints and hydrogen bonds R [36]

3 Diamond lattice 1990 Steric constraints and hydrogen bonds R [36]

4 Legend 1991 Force field R [37]

5 Builder v1 1992 Combinatorial searching based on

empirical scoring

R[38]

6 LUDI 1992 Combinatorial searching based on

empirical scoring

R[39]

7 NEWLEAD 1993 Steric constraints R [40]

8 GroupBuild 1993 Force field R [41]

9 SPLICE 1993 Steric constraints R [42]

10 GenStar 1993 Steric constraints R [43]

11 CONCEPTS 1993 Empirical scoring R [44]

12 SPROUT 1993 Solvent accessible surface, electrostatic

and hydrophobic interactions,

hydrogen bond

R[45]

13 MCSS & hook 1994 Nonpolar interactions with van der

Waals potential

R[46]

14 GrowMol 1994 Empirical scoring R [47]

15 Chemical genesis 1995 Combined score of shape, grid based,

and scalar constraints

R and L [48]

16 PRO_LIGAND 1995 Empirical scoring R and L [49]

17 DLD 1995 Potential energy function without

electrostatic interactions

R[50]

18 SMoG 1996 Knowledge based scoring R [51]

19 CONCERTS 1996 Force field R [52]

20 RASSE 1996 Force field using chemical rules R [53]

21 PRO_SELECT 1997 Empirical scoring R [54]

22 Skelgen 1997 Geometric and chemical constraints R [55]

23 Nachbar 1998 QSAR prediction based on target

specific topology descriptor

L[56]

24 Globus 1999 Molecular similarity function L [57]

(continued)

78 Venkatesan Suryanarayanan et al.