Chemoinformatics analyses millions of chemical compounds to extract patterns that aid in the optimisation of new chemical modulators of biological targets. Bioinformatics, on the other hand, can be used to analyse in a similar way the biological targets and understand better the function and even design biomolecules, i.e. enzymes optimised to work on certain conditions. The two fields meet together in a one day symposium, where we will discuss the applications and synergies in fields such as drug discovery or biotechnology.
Coffee and Registration
Ultra-large library docking for discovering new chemotypes
John Irwin, University of California San Francisco
Combining Cheminformatics and Bioinformatics in Drug Discovery – Lessons Learned and New Opportunities
Gerard van Westen, Leiden University
New insights into HIV Protease
Sanjib Senapati, IIT Madras, India
A molecular dynamics study to understand axon mechanoporation mechanism
Marzieh Saeedimasine, Karolinska Institutet
QligFEP: an automated workflow for small molecule free energy calculations in Q
Willem Jespers, Uppsala University
Lunch and poster session
Computer simulations of cold-adapted enzymes
Björn-Olav Brandsdal, The Arctic University Norway
Modeling the Catalytic Cage of Triosephosphate Isomerase
Yashraj Kulkarin, Uppsala University
Optimization of Slipids force field parameters describing headgroups of phospholipids
Fredrik Grote, Stockholm University
Structure-based ligand design by targeting an ordered water: interact, displace, or replace?
Pierre Matricon, Uppsala University
Controlling protein function by chemical modifications
Sinisa Bjelic, Linnaeus University
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