Computer-aided drug discovery is one of my research interests. Together with excellent collaborators, I’ve used computational techniques to identify small-molecule ligands that bind to diverse drug targets. These molecules have the potential to be developed into novel therapeutics. (List last updated 8/9/2015.)
| ID | IC50 | Target | Pub | Notes |
| NCI-227186 | 16 uM | Tc cruzain | (Link) | |
| NCI-67436 | 63 uM | Tc cruzain | (Link) | |
| NCI-260594 | 66 uM | Tc cruzain | (Link) | |
| Compound 5 | 237 uM 20.8 uM 46.3 uM 5.7 uM 6.7 uM |
HsFPPS TbFPPS SaFPPS EcUPPS SaUPPS |
(Link) | Not a bisphosphonate like other FPPS and UPPS inhibitors. |
| Compound 6 | 3.2 uM 6.9 uM |
EcUPPS SaUPPS |
(Link) | Not a bisphosphonate like other FPPS and UPPS inhibitors. |
| Compound 7 | 37 uM 16 uM |
EcUPPS SaUPPS |
(Link) | Not a bisphosphonate like other FPPS and UPPS inhibitors. |
| Compound 8 | 42 uM 12 uM |
EcUPPS SaUPPS |
(Link) | Not a bisphosphonate like other FPPS and UPPS inhibitors. |
| V1 | 2.16 uM | TbREL1 | (Link) | |
| V2 | 1.53 uM | TbREL1 | (Link) | |
| V3 | 8.36 uM | TbREL1 | (Link) | |
| V4 | 1.59 uM | TbREL1 | (Link) | Effective against the whole-cell parasite: EC50: 2.16 uM |
| 1 | 3.6 uM | TbGalE | (Link) | |
| 2 | 5.6 uM | TbGalE | (Link) | |
| 3 | 5.0 uM | TbGalE | (Link) | Effective against the whole-cell parasite: EC50: 4.4 uM |
| 4 | 4.6 uM | TbGalE | (Link) | |
| 5 | 2.8 uM | TbGalE | (Link) | |
| 6 | 6.8 uM | TbGalE | (Link) | |
| 7 | 0.9 uM | TbGalE | (Link) | |
| 8 | 4.2 uM | TbGalE | (Link) | |
| 9 | 8.0 uM | TbGalE | (Link) | |
| 10 | 3.8 uM | TbGalE | (Link) | |
| 11 | 3.2 uM | TbGalE | (Link) | |
| 12 | 2.6 uM | TbGalE | (Link) | Effective against the whole-cell parasite: EC50: 24.4 uM |
| 13 | 3.3 uM | TbGalE | (Link) | Effective against the whole-cell parasite: EC50: 28.5 uM |
| 14 | 1.8 uM | TbGalE | (Link) | |
| Compound 1 | 33.5 uM 0.7 uM |
HsETR1 TbGalE |
(Link) | |
| 41 compounds | Hs Estrogen Receptor | — | Ongoing project, not yet published. | |
| 1 compound | PfENR | — | Ongoing project, not yet published. | |
| 1 compound | PfDHFR | — | Ongoing project, not yet published. |