Active search for computer-aided drug design
We consider lead discovery as active search in a space of labelled graphs. In particular, we extend our recent data-driven adaptive Markov chain approach, and evaluate it on a focused drug design problem, where we search for an antagonist of an av integrin, the target protein that belongs to a group...
| Main Authors: | , , , , , , |
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| Format: | Article |
| Published: |
Wiley-VCH Verlag
2018
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| Subjects: | |
| Online Access: | https://eprints.nottingham.ac.uk/49505/ http://dx.doi.org/10.1002/minf.201700130 |