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32 results

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Page 1
Predicting the pKa of small molecule.
Rupp M, Körner R, Tetko IV. Rupp M, et al. Comb Chem High Throughput Screen. 2011 Jun 1;14(5):307-27. doi: 10.2174/138620711795508403. Comb Chem High Throughput Screen. 2011. PMID: 21470178 Review.
DOGS: reaction-driven de novo design of bioactive compounds.
Hartenfeller M, Zettl H, Walter M, Rupp M, Reisen F, Proschak E, Weggen S, Stark H, Schneider G. Hartenfeller M, et al. Among authors: rupp m. PLoS Comput Biol. 2012;8(2):e1002380. doi: 10.1371/journal.pcbi.1002380. Epub 2012 Feb 16. PLoS Comput Biol. 2012. PMID: 22359493 Free PMC article.
Multi-task learning for pKa prediction.
Skolidis G, Hansen K, Sanguinetti G, Rupp M. Skolidis G, et al. Among authors: rupp m. J Comput Aided Mol Des. 2012 Jul;26(7):883-95. doi: 10.1007/s10822-012-9582-x. Epub 2012 Jun 20. J Comput Aided Mol Des. 2012. PMID: 22714263
Orbital-free bond breaking via machine learning.
Snyder JC, Rupp M, Hansen K, Blooston L, Müller KR, Burke K. Snyder JC, et al. Among authors: rupp m. J Chem Phys. 2013 Dec 14;139(22):224104. doi: 10.1063/1.4834075. J Chem Phys. 2013. PMID: 24329053 Free article.
Finding density functionals with machine learning.
Snyder JC, Rupp M, Hansen K, Müller KR, Burke K. Snyder JC, et al. Among authors: rupp m. Phys Rev Lett. 2012 Jun 22;108(25):253002. doi: 10.1103/PhysRevLett.108.253002. Epub 2012 Jun 19. Phys Rev Lett. 2012. PMID: 23004593
32 results