Here is one of the projects that made it into the fall 2019 challenge:
Surid Mohammad will be using SeeSAR, CoLibri, PepSee, FlexX, FlexS, PoseView, TorsionAnalyzer, and DoGSiteScorer.
The following project won the 'summer 2018' scientific challenge:
Novel cholinesterase inhibitors that would be able to cross the blood brain barrier have been the focus of investigations dealing with Alzheimerâ€™s disease. In our studies we have experimentally evaluated cholinesterase inhibitory activity of a group of naphthoxazoles. We have later examined their pysico-chemical properties both in silico and experimentally. All of the studied compounds have been efficiently and ecologically prepared by photochemical electrocyclization reactions from 5-styryloxazoles. Naphthoxazoles as such have never before been tested for acetyl- and butyrylcholinesterase inhibitory activity. we have also done docking experiments with SeeSAR to ascertain if the activity of these compounds is related to their ability to dock into the active pockets of the cholinesterase enzymes. SeeSAR has helped in directing our research to a new path where 5-styryloxazoles modified with the introduction of various amines showed enhanced affinity in docking into the acetylcholinesterase binding pocket derivatives. These derivatives were synthesized and photochemically cyclized. The new fused derivatives showed good docking into the bulkier butyrylcholinesterase. One paper was published and two more are ready for publishing. SeeSAR had also helped in guiding us to the future of this study and that will be in the oxime derivatives of all of the before studied compounds.
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.