scientific challenge

spring 2017 challenge launched
submit your proposal until February 21st

news of the week

Here is one of the winners of fall 2016 challenge's first three months:

West Nile virus, Zika virus, Yellow fever virus

The mosquito-borne viruses: The design of antivitial drugs
Natalia reports:
In pursuit of developing potential vaccines and drugs against Flaviviridae viruses, promising targets have to be identified. Activation of non-structural proteins NS1, NS2A, NS3 and NS5 inside of mosquito-borne viruses is necessary for virial replication. At the same time, structural envelop protein is involved in entry of viral particles into the cell. Hence, inhibition of these proteins could neutralize the virus. Therefore, 10 proteins were selected as a targets: structural envelope, non-structural hydrolase and transferase for Yellow fever virus, non-structural hydrolase and methyltransferase for West Nile virus and non-structural methyltransferase, helicase, protease RNA-dependent polymerase and structural envelope for Zika virus. Top 100 compounds for each protein were identified. As genome and biochemistry of Yellow fever, West Nile and Zika viruses is similar, the main challenge was to identify lead compounds which could simultaneously inhibit all three viruses.
The following milestones have been achieved:
  1. Development of global QSAR models and refinement of results from molecular docking
    Molecular docking with FlexX was performed for more than 2000 drug-like compounds. Selected compounds were adopted from Binding database (https://www.bindingdb.org). The active sites of the enzymes were defined to include residues within 8.5 Å radius around inhibitor. Final scores for all FlexX solutions were used for database ranking. 2000 drug-like compounds docked with 10 proteins were analyzed using scoring functions. Top 100 compounds for each protein were identified. Using structure-based and ligand-based approaches top compounds were analyzed. Affinities and relevant physicochemical properties were calculated.
  2. Deep search (screening) of potential drugs using structure- and ligand-based approaches
    For selected compounds, the best pose with the highest score was selected for investigating the interactions, HYDE assessment and calculating the free energy of binding. Compounds were identified as hits when HYDE affinity was high. Hits were used as starting points for deeper screening of Binding database and DrugBank database.
  3. Design of a lead compounds based on screening results
    Fifteen prospective inhibitors were identified. The next step is re-docking of the most promising compounds in the proteins active site. Similarity of action for similar sites in different viruses should be defined.

current champion

The following project won the 'winter 2015' scientific challenge:

 
Identification of pharmacological chaperones for cellular prion protein
Maria Letizia Barreca
University of Perugia, Perugia, Italy

For more information please visit the hall of fame.

invitation

BioSolveIT is inviting academic teams, non-profit organizations and individuals to participate in an exciting Scientific Challenge: if you are working on a drug discovery problem, take advantage of BioSolveIT's wide array of software tools to meet your goals. How to participate? Just send us a proposal for the project you'd like to advance using BioSolveIT software. We will review every proposal very carefully and award the most attractive ones. A new contest starts every three months.

motivation

In a first phase, the most promising proposals will receive free BioSolveIT licenses for 3 months to con­duct the desired research. For phase II, the most interesting results are granted a free license extension by 9 months and we will sponsor the presentation of the overall best achievement with a travel grant of 1000€. For more details please read the terms of challenge.

procedure

  1. To enter the spring 2017 contest, please
    submit your proposal until February 21st 2017
  2. Based on scientific novelty, interest of target, and approach sought, we will select from all submissions the best, maximum 5 to enter the contest. Every participant will be informed of our decision by March 1st. These most promising projects will receive free fully functional licenses and support to all relevant BioSolveIT tools, valid for 3 months.
  3. After the initial 3 months the best, maximum 3 projects will receive another 9 months of free software access to BioSolveIT's entire software suite and premium support. And after 9 months, the overall best project will be rewarded with a travel grant of 1000€ to a high impact conference for a presentation of the results.

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