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 Construction of practical quantum computers radically simplified
05.12.2016 | University of Sussex

nachricht UT professor develops algorithm to improve online mapping of disaster areas
29.11.2016 | University of Tennessee at Knoxville

All articles from Information Technology >>>

The most recent press releases about innovation >>>

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

Im Focus: Significantly more productivity in USP lasers

In recent years, lasers with ultrashort pulses (USP) down to the femtosecond range have become established on an industrial scale. They could advance some applications with the much-lauded “cold ablation” – if that meant they would then achieve more throughput. A new generation of process engineering that will address this issue in particular will be discussed at the “4th UKP Workshop – Ultrafast Laser Technology” in April 2017.

Even back in the 1990s, scientists were comparing materials processing with nanosecond, picosecond and femtosesecond pulses. The result was surprising:...

Im Focus: Shape matters when light meets atom

Mapping the interaction of a single atom with a single photon may inform design of quantum devices

Have you ever wondered how you see the world? Vision is about photons of light, which are packets of energy, interacting with the atoms or molecules in what...

Im Focus: Novel silicon etching technique crafts 3-D gradient refractive index micro-optics

A multi-institutional research collaboration has created a novel approach for fabricating three-dimensional micro-optics through the shape-defined formation of porous silicon (PSi), with broad impacts in integrated optoelectronics, imaging, and photovoltaics.

Working with colleagues at Stanford and The Dow Chemical Company, researchers at the University of Illinois at Urbana-Champaign fabricated 3-D birefringent...

Im Focus: Quantum Particles Form Droplets

In experiments with magnetic atoms conducted at extremely low temperatures, scientists have demonstrated a unique phase of matter: The atoms form a new type of quantum liquid or quantum droplet state. These so called quantum droplets may preserve their form in absence of external confinement because of quantum effects. The joint team of experimental physicists from Innsbruck and theoretical physicists from Hannover report on their findings in the journal Physical Review X.

“Our Quantum droplets are in the gas phase but they still drop like a rock,” explains experimental physicist Francesca Ferlaino when talking about the...

Im Focus: MADMAX: Max Planck Institute for Physics takes up axion research

The Max Planck Institute for Physics (MPP) is opening up a new research field. A workshop from November 21 - 22, 2016 will mark the start of activities for an innovative axion experiment. Axions are still only purely hypothetical particles. Their detection could solve two fundamental problems in particle physics: What dark matter consists of and why it has not yet been possible to directly observe a CP violation for the strong interaction.

The “MADMAX” project is the MPP’s commitment to axion research. Axions are so far only a theoretical prediction and are difficult to detect: on the one hand,...

All Focus news of the innovation-report >>>

Anzeige

Anzeige

Event News

ICTM Conference 2017: Production technology for turbomachine manufacturing of the future

16.11.2016 | Event News

Innovation Day Laser Technology – Laser Additive Manufacturing

01.11.2016 | Event News

#IC2S2: When Social Science meets Computer Science - GESIS will host the IC2S2 conference 2017

14.10.2016 | Event News

 
Latest News

Closing the carbon loop

08.12.2016 | Life Sciences

Applicability of dynamic facilitation theory to binary hard disk systems

08.12.2016 | Physics and Astronomy

Scientists track chemical and structural evolution of catalytic nanoparticles in 3-D

08.12.2016 | Materials Sciences

VideoLinks
B2B-VideoLinks
More VideoLinks >>>