Here is one of the winners of spring 2017 challenge's first three months:
We were able to validate FlexX to selectively discriminate possible ligands to the ZIKV NS3-NS2b protease. We have also run a long MD simulation of the protein, which evidenced this system's large flexibility. This flexibility must be considered when scanning the databases. We will do so by using the FlexE ensemble docking module, with structures obtained from clustering the MD trajectory. DIFFICULTIES ENCOUNTERED: DATABASES. The FDA-approved database as >8,000 compounds. However, many of those lack or have invalid structural information. Since LeadIT requires all the molecules in the database to be in 3D format with hydrogens, it was necessary to adapt the databases accordingly. We are still in this process. Meanwhile, we are using a smalled database from DrugBank. FlexE. At the moment, we are still learning to use the FlexE ensemble docking module. I have contacted the BioSolveIT help for a working example that we could use as a starting point for our simulations.
The following project won the 'summer 2016' scientific challenge:
For more information please visit the hall of fame.
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.
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.