Computational Drug Discovery and Design

Table 1
Examples of various generated compounds through de novo design approaches

S. No. Structure of compound Target Software used Reference

1 Thrombin

inhibitors

Automated combinatorial

docking and LUDI

[25]

2 Antifungal MCSS and Ludi [8]

3 HIV-1 RT SYNOPSIS [8]

4 CDK4

inhibitors

Legend, LUDI, leapfrog [8]

5 HIV protease BREED [26]

6 Human

Cannabinoid

Receptor

1 inhibitors

TOPAS [27]

(continued)

De Novo Design of Ligands 75