Navigation Links
Automated design for drug discovery
Date:12/12/2012

ournal Nature. The research team's work is funded by the Biotechnology and Biological Sciences Research Council.

Drugs have to be able to deliver their primary effects and not present adverse side effects or toxicity that render them unsafe. But for complex conditions drugs also have to be designed to hit multiple targets. Designing drugs to this kind of multi-target profile is a complex and exceedingly difficult task for medicinal chemistry.

Professor Hopkins and colleagues developed an automated adaptive design approach that can mimic the creative, iterative process of medicinal chemists by using computational evolution of large numbers of compounds. They initially used it to look at an existing drug, Donepezil, which is used in treating Alzheimer's Disease.

"Professor Sir James Black, the Nobel Laureate and former Chancellor of the University, proposed that 'the most fruitful basis for the discovery of a new drug is to start with an old drug' and we followed that advice," said Professor Hopkins.

"We took the structure of Donepezil as a starting point and from there the system evolved its structure, computationally, over many generations to a variety of different profiles across a range of drug targets. The predicted profiles were then tested experimentally and we found that 75% of them were confirmed to be correct.

"This proof of concept shows that we could make significant advances in discovering and designing complex drugs, which could lead to improvements in safety and efficacy, while also potentially reducing the cost of drug discovery, which is a high-risk and expensive process."

Professor Hopkins said improvements in data capture and management were key to developing the research.

"Just a few years ago this would not have been possible because we need the existing drug data to build on and it was not held in a way that it could be analysed like this. But there have been significant devel
'/>"/>

Contact: Roddy Isles
r.isles@dundee.ac.uk
44-013-823-84910
University of Dundee
Source:Eurekalert

Page: 1 2 3

Related biology technology :

1. Automated Online Sample Preparation Comes to Waters UltraPerformance Liquid Chromatography (UPLC) Platform
2. VisionGate Reports Advances In Its Cell-CT(TM) Automated 3D Cell Analysis Platform At ASC 2012 Scientific Meeting
3. IMDx Obtains CE-Marking for an Automated Molecular Test for Detection and Differentiation of Herpes Simplex Viruses 1 and 2
4. JBT Corporation and Swisslog Enter Into Partnership for Automated Guided Vehicles
5. Milo Biotechnology Announces FDA Orphan Drug Designation for AAV1-FS344 for Treatment of Duchenne and Becker Muscular Dystrophy
6. iLuv Earns International Acclaim for Excellence and Innovation in Product Design
7. Spanish scientists design a revolutionary data storage device
8. Ben-Gurion University develops side-illuminated ultra-efficient solar cell designs
9. New study reveals challenge facing designers of future computer chips
10. New design could improve condenser performance
11. A New Dawn in Cosmetics Coverage: Cosmetics Design Launches Asia-Pacific News Website
Post Your Comments:
*Name:
*Comment:
*Email:
(Date:7/10/2014)... Canada (PRWEB) July 10, 2014 ... present in very low abundance and are often ... challenging and time-consuming. , Join presenters Dr. Rowel ... and Dr. John Anders, Head of Quality at ... spectrometer-based approach that can speed detection and quantitation ...
(Date:7/10/2014)... Francisco, CA (PRWEB) July 10, 2014 ... family closer together. The Archer Family purchased a ... contained within DNA, but ended up with a lifetime ... discoveries contained within the family members’ DNA genuinely brought ... had decided to search deeper into genetic history and ...
(Date:7/10/2014)... Senior supply chain management executives from ... the challenges of “Reducing Cost, Lead Time, & Defects ... sourcing. Describing the partnership of the Bio Supply Management ... Institute ( SCMI) of the University of San ... the Kroc Institute of Peace and Justice in San ...
(Date:7/10/2014)... July 10, 2014 /PRNewswire-iReach/ -- Tute Genomics, ... today announced an agreement with Lineagen, Inc., ... Lineagen,s NextStep Dx PLUS.  Lineagen, focused ... neurological disorders, currently offers FirstStep Dx ... service used by healthcare providers as a ...
Breaking Biology Technology:Novel Ms Techniques Speed Detection of Biopharmaceutical Product and Process Impurities, New Webinar Hosted by Xtalks 2Ancestry DNA Test Reveals a Controversial and Undiscovered Family History 2Ancestry DNA Test Reveals a Controversial and Undiscovered Family History 3Ancestry DNA Test Reveals a Controversial and Undiscovered Family History 4Ancestry DNA Test Reveals a Controversial and Undiscovered Family History 5Biotech & Biopharm Supply Chain Management Executives Launch BSMA in San Diego 2Biotech & Biopharm Supply Chain Management Executives Launch BSMA in San Diego 3Biotech & Biopharm Supply Chain Management Executives Launch BSMA in San Diego 4Tute Genomics Platform Selected to Provide Clinical Interpretation for Lineagen's NextStepDx PLUS Next-Generation Sequencing-Based Diagnostic Test 2Tute Genomics Platform Selected to Provide Clinical Interpretation for Lineagen's NextStepDx PLUS Next-Generation Sequencing-Based Diagnostic Test 3Tute Genomics Platform Selected to Provide Clinical Interpretation for Lineagen's NextStepDx PLUS Next-Generation Sequencing-Based Diagnostic Test 4
... one company is earning their bread and cheese with ... , a global satellite communications provider, has deployed a ... satellite-based broadband access provider. , ,IsoTropic operates an integrated ... 21 acres in rural Wisconsin, and it maintains a ...
... Technologies Inc. , a provider of medical imaging devices and ... has received a notice from the staff of the ... to delisting after missing another opportunity to file financial reports. ... the quarter ended June 30 would serve as an additional ...
... Wis. - A new biofuels company spun out of ... also be presented with the second of two state grants. ... of biofuels, will receive a $115,000 grant as part of the ... . Doyle was on hand to announce the grant, which is ...
Cached Biology Technology:Rural company works to improve broadband 2Madison business receives $115,000 of new state biofuels funding 2
(Date:7/10/2014)... June 27, 2014  Pomerantz LLP has filed ... ("Provectus" or the "Company")(NYSE-MKT: PVCT) and certain of ... States District Court, Middle District of ... of a class consisting of all persons or ... between December 17, 2013 and May 22, 2014, ...
(Date:7/10/2014)... SPRINGS, Florida , July 1, 2014 ... wallets pave way for convenience and improved security: NXT-ID, Inc. ... Inc. (NASDAQ: GOOG ), Apple Inc. (NASDAQ: ... and MasterCard Corporation (NYSE: MA) NXT-ID, Inc., (OTCQB: NXTD) ... is pleased to announce that the second series of 30 ...
(Date:7/10/2014)... COMMACK, N.Y. , July 2, 2014 ... Inc. (ABD) to announce the appointment of the world-renowned ... its Board of Directors. Dr. Ginsburg, with ... two facilities: NY Presbyterian Hospital and Good Samaritan Regional ... Breathing Pacemaker since the late 1980,s and is considered ...
Breaking Biology News(10 mins):SHAREHOLDER ALERT: Pomerantz Law Firm Announces the Filing of a Class Action against Provectus Biopharmaceuticals, Inc. and Certain Officers - PVCT 2SHAREHOLDER ALERT: Pomerantz Law Firm Announces the Filing of a Class Action against Provectus Biopharmaceuticals, Inc. and Certain Officers - PVCT 3Advantages for Digital Wallets Eliminate Need to Carry Credit Cards - Large Scale CNBC Ad Campaign for Latest Smart Wallet to Commence July 7th 2Advantages for Digital Wallets Eliminate Need to Carry Credit Cards - Large Scale CNBC Ad Campaign for Latest Smart Wallet to Commence July 7th 3Advantages for Digital Wallets Eliminate Need to Carry Credit Cards - Large Scale CNBC Ad Campaign for Latest Smart Wallet to Commence July 7th 4Advantages for Digital Wallets Eliminate Need to Carry Credit Cards - Large Scale CNBC Ad Campaign for Latest Smart Wallet to Commence July 7th 5Avery Biomedical Devices, Inc. announces the appointment of Mark E Ginsburg, M.D. to its Board of Directors 2
... time in wild marine fish populations, new research has shown., ... Institute of Marine Science published today in the academic journal ... in the coral trout, a species found on the Great ... the ozone layer., This is the first time skin cancer ...
... While the flower may attract the bee and the admiring ... of life below ground where the action is. The microbial ... niches immediately surrounding and inside a plant,s rootfacilitates the shuttling ... within the soil matrix. This commerce, by enabling the ...
... in the 2012 Olympics might assume their championship performance ... a new study disproves the classic scientific view that ... The study by biomechanics researchers Matthew W. Bundle at ... Southern Methodist University, Dallas, demonstrates that metabolic economy is ...
Cached Biology News:Skin cancer identified for the first time in wild fish populations 2Getting to the root -- unearthing the plant-microbe quid pro quo 2Getting to the root -- unearthing the plant-microbe quid pro quo 3Getting to the root -- unearthing the plant-microbe quid pro quo 4Getting to the root -- unearthing the plant-microbe quid pro quo 5New study: Running mechanics, not metabolism, are the key to performance for elite sprinters 2New study: Running mechanics, not metabolism, are the key to performance for elite sprinters 3
Human RUNX2/CBFA1 MAb (Clone 232902)...
Whole rabbit blood (any breed, either sex) is collected at the time of slaughter and processed immediately at 4C, bottled, frozen and stored at -70C....
Animal Origin Free...
Goat polyclonal to PINX1 ( Abpromise for all tested applications). entrezGeneID: 54984 SwissProtID: Q548A5...
Biology Products: