Forum for Science, Industry and Business

Sponsored by:     3M 
Search our Site:

 

New Software Developed at Rensselaer Predicts Promising Ingredients for New Drugs

05.04.2004


The DDASSL software can quickly screen large databases, accurately predicting the molecules that show potential for future medicines.


Program speeds drug discovery

Researchers at Rensselaer Polytechnic Institute today announced the release of a software program capable of quickly identifying molecules that show promise for future medicines. The software program enables drug makers to comb through enormous databases of potential molecules and identify the ones that have sound medicinal properties.

Rensselaer researchers with skills in computer science, chemistry, and math allied to create the software program. Chemistry Professor Curt Breneman, Mathematics Associate Professor Kristin Bennett, and Decision Sciences and Engineering Systems Associate Professor Mark Embrechts collaborated in the Drug Discovery and Semi-Supervised Learning project (DDASSL, pronounced “dazzle”), supported by a $1.2 million Knowledge and Distributed Intelligence Award from the National Science Foundation.



“The trick with drug discovery is to have the drug molecule fit like a key in a lock, because shape affects its performance,” Embrechts said. The safety and effectiveness of medicines depend on the shape and chemistry of the molecule. To find the most likely molecules, the new software makes use of two shortcuts in chemistry and math that enable the computer to search a vast molecular database rapidly.

The first shortcut describes the molecule, its shape and chemistry, in terms of numbers a computer can crunch rapidly. “Dr. Breneman has a technique to calculate electronic properties on the surface of a molecule very quickly,” Embrechts said. “It produces a description—basically a set of numbers—that the computer can use easily.”

Then, the second shortcut identifies which molecules have the right chemistry for a specific therapy. Using advanced pattern-recognition techniques known as kernel methods, the software analyzes a small sample database to identify molecules with the right chemical features. Once the key features are identified, the software can quickly screen large databases, accurately predicting the molecules that show potential.

“Conventional techniques are not truly predictive and don’t work,” Bennett said. “So we borrowed pattern recognition techniques already used in the pharmaceutical industry and added algorithms based on support vector machines. That gives us a technique to predict which molecules are promising.”

Rensselaer researchers noted that predictive modeling is one of a new breed of drug discovery methods that marks a shift in industry practice—a shift away from cell-based assays performed in the lab toward math-based models calculated on the computer.

“Our program allows researchers to ‘crash test’ lots of molecules quickly and inexpensively,” Breneman said. “That prevents a lot of false starts. The ultimate pay-off of this methodology may be that it can support the rapid invention of new drugs when diseases develop quickly and threaten society.”

As drug makers increasingly target complex, chronic illness, drug development becomes far more costly and time consuming. Meanwhile, in the search for new drugs, 99.9 percent of compounds tested ultimately fail. Accordingly, drug makers want to be able to predict more accurately which compounds will produce the next blockbuster drug.

The Rensselaer research team will continue work to improve drug discovery methods, which will be carried out in the new Rensselaer Center for Biotechnology and Interdisciplinary Studies, a state-of-the-art facility scheduled to open in September 2004.

About Rensselaer

Rensselaer Polytechnic Institute, founded in 1824, is the nation’s oldest technological university. The school offers degrees in engineering, the sciences, information technology, architecture, management, and the humanities and social sciences. Institute programs serve undergraduates, graduate students, and working professionals around the world. Rensselaer faculty are known for pre-eminence in research conducted in a wide range of research centers that are characterized by strong industry partnerships. The Institute is especially well known for its success in the transfer of technology from the laboratory to the marketplace so that new discoveries and inventions benefit human life, protect the environment, and strengthen economic development.

Robert Pini | Rensselaer News
Further information:
http://www.rpi.edu/web/News/press_releases/2004/ddassl.htm

More articles from Information Technology:

nachricht Smart Computers
18.08.2017 | Albert-Ludwigs-Universität Freiburg im Breisgau

nachricht AI implications: Engineer's model lays groundwork for machine-learning device
18.08.2017 | Washington University in St. Louis

All articles from Information Technology >>>

The most recent press releases about innovation >>>

Die letzten 5 Focus-News des innovations-reports im Überblick:

Im Focus: Fizzy soda water could be key to clean manufacture of flat wonder material: Graphene

Whether you call it effervescent, fizzy, or sparkling, carbonated water is making a comeback as a beverage. Aside from quenching thirst, researchers at the University of Illinois at Urbana-Champaign have discovered a new use for these "bubbly" concoctions that will have major impact on the manufacturer of the world's thinnest, flattest, and one most useful materials -- graphene.

As graphene's popularity grows as an advanced "wonder" material, the speed and quality at which it can be manufactured will be paramount. With that in mind,...

Im Focus: Exotic quantum states made from light: Physicists create optical “wells” for a super-photon

Physicists at the University of Bonn have managed to create optical hollows and more complex patterns into which the light of a Bose-Einstein condensate flows. The creation of such highly low-loss structures for light is a prerequisite for complex light circuits, such as for quantum information processing for a new generation of computers. The researchers are now presenting their results in the journal Nature Photonics.

Light particles (photons) occur as tiny, indivisible portions. Many thousands of these light portions can be merged to form a single super-photon if they are...

Im Focus: Circular RNA linked to brain function

For the first time, scientists have shown that circular RNA is linked to brain function. When a RNA molecule called Cdr1as was deleted from the genome of mice, the animals had problems filtering out unnecessary information – like patients suffering from neuropsychiatric disorders.

While hundreds of circular RNAs (circRNAs) are abundant in mammalian brains, one big question has remained unanswered: What are they actually good for? In the...

Im Focus: RAVAN CubeSat measures Earth's outgoing energy

An experimental small satellite has successfully collected and delivered data on a key measurement for predicting changes in Earth's climate.

The Radiometer Assessment using Vertically Aligned Nanotubes (RAVAN) CubeSat was launched into low-Earth orbit on Nov. 11, 2016, in order to test new...

Im Focus: Scientists shine new light on the “other high temperature superconductor”

A study led by scientists of the Max Planck Institute for the Structure and Dynamics of Matter (MPSD) at the Center for Free-Electron Laser Science in Hamburg presents evidence of the coexistence of superconductivity and “charge-density-waves” in compounds of the poorly-studied family of bismuthates. This observation opens up new perspectives for a deeper understanding of the phenomenon of high-temperature superconductivity, a topic which is at the core of condensed matter research since more than 30 years. The paper by Nicoletti et al has been published in the PNAS.

Since the beginning of the 20th century, superconductivity had been observed in some metals at temperatures only a few degrees above the absolute zero (minus...

All Focus news of the innovation-report >>>

Anzeige

Anzeige

Event News

Call for Papers – ICNFT 2018, 5th International Conference on New Forming Technology

16.08.2017 | Event News

Sustainability is the business model of tomorrow

04.08.2017 | Event News

Clash of Realities 2017: Registration now open. International Conference at TH Köln

26.07.2017 | Event News

 
Latest News

A Map of the Cell’s Power Station

18.08.2017 | Life Sciences

Engineering team images tiny quasicrystals as they form

18.08.2017 | Physics and Astronomy

Researchers printed graphene-like materials with inkjet

18.08.2017 | Materials Sciences

VideoLinks
B2B-VideoLinks
More VideoLinks >>>