The computational methods show increasing utility for the drug discovery and drug re-engineering, toxicology, environmental problems, food chemistry and material science. In drug discovery the computational methods – molecular visualization, QSAR and artificial intelligence – are required to extract the relevant information from the available chemical structures and to use it in a rational and intelligent manner to design improved therapeutic agents for the target, that is GDNF receptor complex in our case. In October we visited Pattern Recognition Measurement Data Processing course and studied the basic principles of QSAR and molecular modeling. Simultaneously we started the preparation of dataset for the QSAR model construction. We used ArgusLab to generate 3D structures of known GFL mimetics from 2D structure. Surprise, surprise – chemical molecules are not flat as it looks like on the paper! Compare 2D (attached picture) and 3D (attached video) structures of one of macrolide antibiotics.
Posted on: Thu, 13 Nov 2014 16:08:25 +0000
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