Seminars, events & talks

Sunday, 3rd February, 2013

Fragment based drug discovery by simulation

CDDD - Computationally Driven Drug Discovery, Istituto Italiano di Tecnologia (IIT), Geneve (Italy) 4-6 February 2013

Speaker: Gianni de Fabritiis

Thursday, 24th January, 2013, 12.00

Structural Bioinformatics applied to Bio-Nanotechnology

Speaker: Fernando Danilo González Nilo, Center for Bioinformatics and Integrative Biology (CBIB), Santiago de Chile, Chile.

Room Marie Curie

Thursday, 6th December, 2012, 12:00 - 13:00

Pathway driven prediction of mutation impact in cancer

Josh Stuart, from the Systems Biology Group of the University of California, Santa Cruz, USA, uses data-driven approaches to identify and characterize genetic networks, investigates how they've evolved, and then uses them to 
simulate and predict cellular behavior. His approach is to design computational models and algorithms that integrate highthroughput molecular biology datasets to predict cellular- and organism-level phenotypes. He particularly focuses on elucidating altered signalling pathways in cancer cells that initiate and drive tumorgenesis and is developing models to predict the impact of mutations in human tissue and a patient's response 
to treatment. 

Speaker: Josh Stuart, Systems Biology Group-University of California, Santa Cruz, USA

Room Marie Curie Room

Wednesday, 28th November, 2012, 11:00

"Unequal evolution after gene duplication is mediated by positive selection"

Gene duplication plays a major role in genome evolution and is widely accepted to be an important source of new gene functions. Different scenarios have been proposed to explain the retention of the two copies: gain of an advantageous function by one of the copies (neofunctionalization), split of the ancestral function between the two copies (subfunctionalization) and, increased gene dosage advantage.
The analyses published so far have not conclusively identified any of these models as the dominating one. Taking advantage of the reasonable highquality mouse and rat genomes, we have obtained an exhaustive set of duplicated genes that were originated at different times during rodent evolution and measured the strength of purifying selection and of positive selection at different time periods. Our findings indicate that after gene duplication, the daughter copy typically evolves 3 to 5 times faster than the parental copy, and the impact of positive selection increases about 3.5 fold with respect to the ancestral gene. After the initial acceleration the rate gradually decreases until it reaches the levels observed before the duplication. In addition, only the faster evolving copy displays significant differences in tissueexpression patterns compared to the singlecopy ortholog. Our results provide strong evidence that neofunctionalization is the most common scenario driving the fate of recently duplicated rodent genes.

Speaker: Cinta Pegueroles - Biomedical Informatics - GRIB (IMIM/ UPF)

Room Aula (473.10)

Tuesday, 25th September, 2012

Fragment based drug discovery by simulation

Drug Design 2012, Oxford, UK,  26-28 September, 2012

Speaker: Gianni de Fabritiis

Monday, 17th September, 2012

Multiscale simulation in the prediction of drug-induced cardiotoxicity: Integrating molecular, cellular and tissular levels

VPH 2012 Conference, London, UK, 18-20 September 2012

Speaker: Obiol-Pardo C, Gomis-Tena J, Sanz F, Saiz J, Pastor M

Saturday, 1st September, 2012

Development of an integrated in silico prediction system of drug toxicity endpoints

International Symposium on Medicinal Chemistry, Berlin, Germany. 2-6 September 2012

Speaker: Carrió P, Cases M, Sanz F, Pastor M

Thursday, 12th July, 2012, 11:00-12:00

Multitarget strategies in the search of novel drug candidates for the treatment of Alzheimer’s disease

Alzheimer’s disease (AD) is a disruptive brain disorder characterized by a massive neuronal loss leading

to a progressive decline of cognitive function. The cause of AD is poorly understood. Several hypotheses have been proposed over the years to explain the disease and to identify relevant drug targets. It has been shown that AD is always associated with the formation of plaques (amyloid hypothesis) as well as with the deposition of neurofibrillary tangles (tau hypothesis).
There are few currently approved drugs, and these offer just a small benefit for a relatively short period of time. Nowadays, AD represents the largest unmet medical need in neurology.
Our approach to drug discovery in AD has been based on a radical change of the classical ‘one-drug one-target’ paradigm into a multitarget drug discovery approach. In this seminar, two different series of molecules discovered following the multitarget strategy will be presented. The initial steps of our drug discovery strategy will be discussed, from structure-based drug design, carried out by means of computational tools, to chemical syntheses, and in vitro and in vivo characterization.

Speaker: Dr. Andrea Cavalli, Italian Institute of Technology (IIT), Genova, Italy

Room Xipre (seminar 173.06-183.01)

Monday, 4th June, 2012

Molecular recognition by simulations

2nd Aegean Conference on Molecular Recognition, Rodos Palace Conference Center, Ixia, Rhodes, Greece, 5-10 June 2012.

Speaker: Gianni de Fabritiis

Thursday, 31th May, 2012, 11:00-12:00

Ongoing Adventures in Fragment Based Drug Discovery

The use of weak binding “fragments” of molecules is now recognised as an efficient and robust method of hit identification in the drug discovery process. The use and integration of fragment hits into successful lead optimisation is the critical determinant of whether this technology will become accepted as a significant tool in drug discovery. A number of compounds which have evolved using fragment based hit identification are now in phase I-III clinical trials suggesting that this is a technology which will find a permanent place in the armory of the Drug Discovery Scientist. At the newly established Drug Discovery Programme at the Beatson Institute for Cancer Research we are exploiting the basic biology strengths within the Beatson Institute and wider Cancer Research UK network, to investigate some of the most exciting and challenging cancer targets. Central to our strategy is Fragment-Based Drug Discovery methods and we will use NMR and Surface Plasmon Resonance as primary tools for fragment-based hit identification. I will discuss some results around our initial forays into some of these areas.

Speaker: Dr. Martin Drysdale, Drug Discovery Programme, Beatson Institute for Cancer Research, Glasgow, UK

Room Charles Darwin seminar

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