SAMPL3: blinded prediction of host–guest binding affinities, hydration free energies, and trypsin inhibitors
Author:
Publisher
Springer Science and Business Media LLC
Subject
Physical and Theoretical Chemistry,Computer Science Applications,Drug Discovery
Link
http://link.springer.com/content/pdf/10.1007/s10822-012-9580-z.pdf
Reference10 articles.
1. Geballe MT, Guthrie, JP (2012) The SAMPL3 blind prediction challenge: transfer-energy overview. J Comput Aided Mod Des. doi: 10.1007/s10822-012-9568-8
2. Muddana HS, Daniel Varnado C, Bielawski CW, Urbach AR, Issacs L, Geballe MT and Gilson MK (2012) Blind prediction of host-guest binding affinities: a new SAMPL3 challenge. J Comput Aided Mod Des. doi: 10.1007/s10822-012-9554-1
3. Newman J, Dolezal O, Fazio V, Cradoc-Davies T and Peat TS (2012) The DINGO dataset: a comprehensive set of data for the SAMPL challenge. J Comput Aided Mod Des. doi: 10.1007/s10822-011-9521-2
4. Trapane TL, Lattman EE (2007) Seventh meeting on the critical assessment of techniques for protein structure prediction. Proteins: Struct Funct Bioinform 69(S8):1–2
5. Nielsen JE, Gunner MR, Garcia-Moreno EB (2011) The pK(a) cooperative: a collaborative effort to advance structure-based calculations of pK(a) values and electrostatic effects in proteins. Proteins 79:3249–3259
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