National University of Singapore, Science Faculty, Computational Sci Dept

INVDOCK: Method and Apparatus for Computer Automated Detection of Protein and Nucleic Acid Targets of a Drug


A computer method, and its application software INVDOCK, has been developed for computer-automated identification of potential protein and nucleic acid (RNA or DNA) targets of a small molecule (such as a drug, newly designed drug candidate, natural product or other chemical compound).

The 3-D structure of the small molecule being studied is input into the programme; the software automatically searches a protein and nucleic acid 3-D structure database (this database currently covers 9000 protein and nucleic acid entries) to identify the protein, RNA or DNA molecule that the small molecule can bind to. The identified proteins and nucleic acids are considered potential targets of the molecule.

Tests of a group of 9 known drugs show that INVDOCK successfully predicted their known therapeutic targets. A separate test on a group of 8 drugs successfully predicted 38 (and missed only 5) known toxic or side effects.


To predict potential toxic and side effects of a molecule under study.

To suggest likely therapeutic targets of the molecule being studied.

To probe synergistic effects of groups of molecules such as those in medicinal herbs and herbal formulae.

Patent Status

Patent pending.

Click here for more details about INVDOCK.

Computer-aided Drug Design
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