Overview of the SAMPL6 host-guest binding affinity prediction challenge

scientific article published on 01 October 2018

Overview of the SAMPL6 host-guest binding affinity prediction challenge is …
instance of (P31):
scholarly articleQ13442814

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P8978DBLP publication IDjournals/jcamd/RizziMMYSGCIGMC18
P356DOI10.1007/S10822-018-0170-6
P2888exact matchhttps://scigraph.springernature.com/pub.10.1007/s10822-018-0170-6
P932PMC publication ID6301044
P698PubMed publication ID30415285

P50authorWei YaoQ87623763
Andrea RizziQ89928272
Steven MurkliQ92978222
John N McNeillQ92978227
Matthew SullivanQ92978232
Lyle D IsaacsQ47923335
David L. MobleyQ55143475
Michael K GilsonQ59820693
Bruce C. GibbQ68686623
John D. ChoderaQ41044041
P2093author name stringMichael W Chiu
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P433issue10
P407language of work or nameEnglishQ1860
P921main subjectcucurbit[8]urilQ27122603
P304page(s)937-963
P577publication date2018-10-01
P1433published inJournal of Computer - Aided Molecular DesignQ15766522
P1476titleOverview of the SAMPL6 host-guest binding affinity prediction challenge
P478volume32

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cites work (P2860)
Q90654126Binding Thermodynamics of Host-Guest Systems with SMIRNOFF99Frosst 1.0.5 from the Open Force Field Initiative
Q57057117Force matching as a stepping stone to QM/MM CB[8] host/guest binding free energies: a SAMPL6 cautionary tale
Q99637403MMGB/SA Consensus Estimate of the Binding Free Energy Between the Novel Coronavirus Spike Protein to the Human ACE2 Receptor
Q89724286Multi-phase Boltzmann weighting: accounting for local inhomogeneity in molecular simulations of water-octanol partition coefficients in the SAMPL6 challenge
Q90012518New Trends in Virtual Screening
Q56342046SAMPL6 host-guest blind predictions using a non equilibrium alchemical approach
Q89460093SAMPL6 logP challenge: machine learning and quantum mechanical approaches
Q97425970Upgraded AMBER Force Field for Zinc-Binding Residues and Ligands for Predicting Structural Properties and Binding Affinities in Zinc-Proteins

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