Final resultsWith great pleasure, organizing committee of the challenge would like to announce that the winner of the competition is team
- Damian Leśniak, Jagiellonian University
- Piotr Kruk, Jagiellonian University
- Michał Kowalik, Jagiellonian University
Predict Chemical Compound Biological Activity towards multiple Proteins
Imagine that you are the head of a biochemistry research group, whose objective is to find new chemical structures which might become the basis of feature commercial drugs. People at your laboratory can do tests of these structures against some proteins to find, whether these structures are worth further research.
from Sotriffer et al. "Virtual Screening: Principles, Challenges, and Practical Guidelines"
Naturally all these chemical compounds are costly, but can all be ordered in sufficient quantities from other laboratories specialising in their creation. As it frequently happens, the money is scarce. Similarly, the human resources at your laboratory are limited, therefore it is not possible to order all the compounds at the same time.
But you can apply for grants, which are of limited size. The more compounds that are active you find, the better off will be your laboratory, and the more grants will be assigned to you next time. Therefore, it is best to order the most promising compounds first. If the compounds are found to be active, you will be able to get more money more easily, extend your laboratory and make yourself famous.
For simplicity, let us assume that the ordering of each compound costs the same amount of money, say C € each. Therefore, if you get a grant of M €, you will be able to buy M/C different compounds. Which compounds, from the huge list of more than 30 thousand, should you buy?
The objective of this project is to predict the activities of the given compounds, so that the next time you will be granted a new amount of means, you will be able to make a list of the most prospective compounds that you will be able to buy with the money from last grant.
|Solution submission:||22 June 2015|
|Test set results publication:||24 June 2015|
|Submission of winning codes:||26 June 2015|
|Final results after reproducing results:||around 1 July 2015|
|Submission of the manuscript deadline:||8 July 2015|
|Paper reviews:||15 July 2015|
|Camera ready paper submission:||27 July 2015|
- Wojciech Czarnecki, main organizer
- Igor Podolak
- Jacek Tabor
- Andrzej Bojarski
- Sabina Smusz
- Bartosz Krawczyk
- Michał Woźniak