As with a number of potentially deadly diseases, time is of the essence when it comes to fighting HIV, a virus that affects an estimated 35 million people worldwide. Finding new drugs to treat HIV can take many years, but a new computer model is reducing the time it takes to find promising drug compounds down to just weeks.

The new approach, developed by researchers at the University of Southern Denmark, is described in the journals Integrative Biology and Plos One. Its backers say it can be used to speed drug development efforts by several hundred percent.

Identifying suitable compounds that can specifically inhibit the HIV virus is vital for moving AIDS research forward, explains postdoc Vasantanathan Poongavanam from Department of Physics, Chemistry and Pharmacy, University of Southern Denmark.

“HIV is a retrovirus that contains enzymes which make it able to copy itself with the help of host genetic material and thus reproduce. If you can block these enzymes’ ability to replicate itself, the virus cannot reproduce.”

Drug researchers are looking to find substances that inhibit the ability of the virus to reproduce, but finding these candidates is like finding a needle in a haystack.

“It takes enormous amounts of time and resources, to go through millions and millions of compounds. With the techniques used today, it may take years to carry out a screening of possible compounds,” says Poongavanam.

Once a compound is determined to be effective, it takes even more time – some 14 years on average – to turn it into a safe, licensed pharmaceutical.

Efforts have been hampered by slow computers and inaccurate prediction models. It’s not a coincidence that an effective model is coming to fruition at the same time as computers are getting more powerful. It’s part of the democratization of HPC.

“Our work shows that computer based predictions are a extremely fast, accurate and promising methodology in the drug discovery projects,” says Poongavanam.

The research team screened half a million compounds and identified 25 promising candidates using the approach they developed. The 25 were tested in a conventional laboratory, and 14 of them were found to inhibit HIV reproduction.

The whole process took just a few weeks.

The 14 compounds were passed along to Italian researchers at the University of Cagliari for more extensive testing. Those having the most desirable properties will go on to the final steps of the drug validation process.