Navigation Links
New computational tool for cancer treatment
Date:1/29/2010

Many human tumors express indoleamine 2,3-dioxygenase (IDO), an enzyme which mediates an immune-escape in several cancer types. Researchers in the Molecular Modeling group at the SIB Swiss Institute of Bioinformatics and Dr. Benot J. Van den Eynde's group at the Ludwig Institute for Cancer Research Ltd (LICR) Brussels Branch developed an approach for creating new IDO inhibitors by computer-assisted structure-based drug design. The study was presented in the January 2010 online issue of the Journal of Medicinal Chemistry.

The docking algorithm EADock, used for this project, was developed by the Molecular Modeling Group over the last eight years. It provides solutions for the "lock-and-key" problem, wherein the protein active site is regarded as a "lock", which can be fitted with a "key" (usually a small organic molecule) able to regulate its activity. Once an interesting molecule has been obtained, synthesis and laboratory experiments are necessary to confirm or reject the prediction. This algorithm will soon be made available to the scientific community worldwide.

The scientists obtained a high success rate. Fifty percent of the molecules designed in silico were active IDO inhibitors in vitro. Compounds that displayed activities in the low micromolar to nanomolar range, made them suitable for further testing in tumor cell experiments and for in vivo evaluation in mice. If these studies are successful, scientists can begin evaluating these new compounds in patients undergoing cancer-immunotherapy.

According to Olivier Michielin, Assistant Member at the Lausanne Branch of LICR and leader of the SIB Swiss Institute of Bioinformatics Molecular Modeling group, "This is a satisfactory proof of principle showing that computational techniques can produce very effective inhibitors for specific cancer targets with high yield. This is very encouraging for future drug developments in the academic environment."


'/>"/>

Contact: Dr. Andrew Simpson
212-450-1542
Ludwig Institute for Cancer Research
Source:Eurekalert

Page: 1

Related biology news :

1. Computational microscope peers into the working ribosome
2. Petascale computational tools could revolutionize understanding of genomic evolution
3. Symposium marks 20th anniversary of Theoretical and Computational Biophysics Group
4. 7th annual [BC]2 Basel Computational Biology Conference Molecular Evolution June 18-19, 2009
5. Computational model examines the pathways of Alzheimers that strikes at the young
6. Computational model examines the pathways of Alzheimers that strikes at the young
7. 7th [BC]2 Basel Computational Biology Conference
8. Oxford Journals and the International Society for Computational Biology announce new partnership
9. New computational technique allows comparison of whole genomes as easily as whole books
10. Supercomputer provides massive computational boost to biomedical research at TGen
11. Penn presents inaugural symposium on applied mathematics and computational science
Post Your Comments:
*Name:
*Comment:
*Email:
(Date:2/3/2016)... 2016 Vigilant Solutions announces today that the ... Missouri solved two recent hit-and-run cases ... from Vigilant Solutions. Brian Wenberg explains, ... victim was walking out of a convenience store and witnessed an elderly male ... vehicle, striking his vehicle and leaving the scene.  In ...
(Date:2/2/2016)... NEW YORK , Feb. 2, 2016 ... healthcare facilities are primarily focused on medical ... that measure point-of-care parameters. Wearable devices that ... a user,s freedom of movement are being ... sensors for human biomedical signal acquisition coupled ...
(Date:2/2/2016)... 2016 Checkpoint Inhibitors for Cancer – ... Are you interested in the future of cancer ... inhibitors. Visiongain,s report gives those predictions to 2026 ... level. Avoid falling behind in data or ... revenues those emerging cancer therapies can achieve. There ...
Breaking Biology News(10 mins):
(Date:2/8/2016)... ... February 08, 2016 , ... Bulk food ... bulk foods at various stages of the production process. Despite frequently inspecting loose ... bulk products post packaging such as sacks of dry powders. , Mettler-Toledo Product ...
(Date:2/8/2016)... 2016 --> ... "Company"), the ultra-rapid Point-Of-Care (POC) molecular diagnostics company, today announces ... trachomatis (CT) test to be launched on the Company,s io® ... the CT test is now cleared for sale within the ... The launch of the io® CT test signals a new ...
(Date:2/5/2016)... Feb. 5, 2016 On Thursday, February 11, ... source for community, health and disaster services, and the ... integrate to enhance care coordination and service delivery for ... they need and to better connect service providers to ... San Diego has handled more ...
(Date:2/4/2016)... Feb. 4, 2016  Sangamo BioSciences, Inc. (NASDAQ: ... today that Edward Lanphier , Sangamo,s president and ... progress of Sangamo,s ZFP Therapeutic ® development programs ... 2:40 pm ET on Thursday, February 11, 2016, at ... Conference. The conference is being held in ...
Breaking Biology Technology: