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Items: 18


Correction to "A Comparison of Quantum and Molecular Mechanical Methods to Estimate Strain Energy in Druglike Fragments".

Sellers BD, James NC, Gobbi A.

J Chem Inf Model. 2019 Apr 22;59(4):1680. doi: 10.1021/acs.jcim.9b00216. Epub 2019 Mar 22. No abstract available.


Identification of Selective Acyl Sulfonamide-Cycloalkylether Inhibitors of the Voltage-Gated Sodium Channel (NaV) 1.7 with Potent Analgesic Activity.

Sun S, Jia Q, Zenova AY, Wilson MS, Chowdhury S, Focken T, Li J, Decker S, Grimwood ME, Andrez JC, Hemeon I, Sheng T, Chen CA, White A, Hackos DH, Deng L, Bankar G, Khakh K, Chang E, Kwan R, Lin S, Nelkenbrecher K, Sellers BD, DiPasquale AG, Chang J, Pang J, Sojo L, Lindgren A, Waldbrook M, Xie Z, Young C, Johnson JP, Robinette CL, Cohen CJ, Safina BS, Sutherlin DP, Ortwine DF, Dehnhardt CM.

J Med Chem. 2019 Jan 24;62(2):908-927. doi: 10.1021/acs.jmedchem.8b01621. Epub 2018 Dec 21.


Disrupting Gram-Negative Bacterial Outer Membrane Biosynthesis through Inhibition of the Lipopolysaccharide Transporter MsbA.

Alexander MK, Miu A, Oh A, Reichelt M, Ho H, Chalouni C, Labadie S, Wang L, Liang J, Nickerson NN, Hu H, Yu L, Du M, Yan D, Park S, Kim J, Xu M, Sellers BD, Purkey HE, Skelton NJ, Koehler MFT, Payandeh J, Verma V, Xu Y, Koth CM, Nishiyama M.

Antimicrob Agents Chemother. 2018 Oct 24;62(11). pii: e01142-18. doi: 10.1128/AAC.01142-18. Print 2018 Nov.


Aminoisoxazoles as Potent Inhibitors of Tryptophan 2,3-Dioxygenase 2 (TDO2).

Pei Z, Mendonca R, Gazzard L, Pastor R, Goon L, Gustafson A, VanderPorten E, Hatzivassiliou G, Dement K, Cass R, Yuen PW, Zhang Y, Wu G, Lin X, Liu Y, Sellers BD.

ACS Med Chem Lett. 2018 Apr 2;9(5):417-421. doi: 10.1021/acsmedchemlett.7b00427. eCollection 2018 May 10.


Structural basis for dual-mode inhibition of the ABC transporter MsbA.

Ho H, Miu A, Alexander MK, Garcia NK, Oh A, Zilberleyb I, Reichelt M, Austin CD, Tam C, Shriver S, Hu H, Labadie SS, Liang J, Wang L, Wang J, Lu Y, Purkey HE, Quinn J, Franke Y, Clark K, Beresini MH, Tan MW, Sellers BD, Maurer T, Koehler MFT, Wecksler AT, Kiefer JR, Verma V, Xu Y, Nishiyama M, Payandeh J, Koth CM.

Nature. 2018 May;557(7704):196-201. doi: 10.1038/s41586-018-0083-5. Epub 2018 May 2.


chemalot and chemalot_knime: Command line programs as workflow tools for drug discovery.

Lee ML, Aliagas I, Feng JA, Gabriel T, O'Donnell TJ, Sellers BD, Wiswedel B, Gobbi A.

J Cheminform. 2017 Jun 12;9(1):38. doi: 10.1186/s13321-017-0228-9.


A Comparison of Quantum and Molecular Mechanical Methods to Estimate Strain Energy in Druglike Fragments.

Sellers BD, James NC, Gobbi A.

J Chem Inf Model. 2017 Jun 26;57(6):1265-1275. doi: 10.1021/acs.jcim.6b00614. Epub 2017 May 17. Erratum in: J Chem Inf Model. 2019 Apr 22;59(4):1680.


A novel NMDA receptor positive allosteric modulator that acts via the transmembrane domain.

Wang TM, Brown BM, Deng L, Sellers BD, Lupardus PJ, Wallweber HJA, Gustafson A, Wong E, Volgraf M, Schwarz JB, Hackos DH, Hanson JE.

Neuropharmacology. 2017 Jul 15;121:204-218. doi: 10.1016/j.neuropharm.2017.04.041. Epub 2017 Apr 27.


Computationally Discovered Potentiating Role of Glycans on NMDA Receptors.

Sinitskiy AV, Stanley NH, Hackos DH, Hanson JE, Sellers BD, Pande VS.

Sci Rep. 2017 Apr 5;7:44578. doi: 10.1038/srep44578.


GluN2A-Selective Pyridopyrimidinone Series of NMDAR Positive Allosteric Modulators with an Improved in Vivo Profile.

Villemure E, Volgraf M, Jiang Y, Wu G, Ly CQ, Yuen PW, Lu A, Luo X, Liu M, Zhang S, Lupardus PJ, Wallweber HJ, Liederer BM, Deshmukh G, Plise E, Tay S, Wang TM, Hanson JE, Hackos DH, Scearce-Levie K, Schwarz JB, Sellers BD.

ACS Med Chem Lett. 2016 Oct 31;8(1):84-89. doi: 10.1021/acsmedchemlett.6b00388. eCollection 2017 Jan 12.


Discovery of GluN2A-Selective NMDA Receptor Positive Allosteric Modulators (PAMs): Tuning Deactivation Kinetics via Structure-Based Design.

Volgraf M, Sellers BD, Jiang Y, Wu G, Ly CQ, Villemure E, Pastor RM, Yuen PW, Lu A, Luo X, Liu M, Zhang S, Sun L, Fu Y, Lupardus PJ, Wallweber HJ, Liederer BM, Deshmukh G, Plise E, Tay S, Reynen P, Herrington J, Gustafson A, Liu Y, Dirksen A, Dietz MG, Liu Y, Wang TM, Hanson JE, Hackos D, Scearce-Levie K, Schwarz JB.

J Med Chem. 2016 Mar 24;59(6):2760-79. doi: 10.1021/acs.jmedchem.5b02010. Epub 2016 Mar 8.


Positive Allosteric Modulators of GluN2A-Containing NMDARs with Distinct Modes of Action and Impacts on Circuit Function.

Hackos DH, Lupardus PJ, Grand T, Chen Y, Wang TM, Reynen P, Gustafson A, Wallweber HJ, Volgraf M, Sellers BD, Schwarz JB, Paoletti P, Sheng M, Zhou Q, Hanson JE.

Neuron. 2016 Mar 2;89(5):983-99. doi: 10.1016/j.neuron.2016.01.016. Epub 2016 Feb 11.


Effects of somatic mutations on CDR loop flexibility during affinity maturation.

Wong SE, Sellers BD, Jacobson MP.

Proteins. 2011 Mar;79(3):821-9. doi: 10.1002/prot.22920. Epub 2010 Dec 6.


Antibodies as a model system for comparative model refinement.

Sellers BD, Nilmeier JP, Jacobson MP.

Proteins. 2010 Aug 15;78(11):2490-505. doi: 10.1002/prot.22757.


Conformation switching of clathrin light chain regulates clathrin lattice assembly.

Wilbur JD, Hwang PK, Ybe JA, Lane M, Sellers BD, Jacobson MP, Fletterick RJ, Brodsky FM.

Dev Cell. 2010 May 18;18(5):841-8. doi: 10.1016/j.devcel.2010.04.007.


Improving the species cross-reactivity of an antibody using computational design.

Farady CJ, Sellers BD, Jacobson MP, Craik CS.

Bioorg Med Chem Lett. 2009 Jul 15;19(14):3744-7. doi: 10.1016/j.bmcl.2009.05.005. Epub 2009 May 7.


Energy-based analysis and prediction of the orientation between light- and heavy-chain antibody variable domains.

Narayanan A, Sellers BD, Jacobson MP.

J Mol Biol. 2009 May 22;388(5):941-53. doi: 10.1016/j.jmb.2009.03.043. Epub 2009 Mar 24.


Toward better refinement of comparative models: predicting loops in inexact environments.

Sellers BD, Zhu K, Zhao S, Friesner RA, Jacobson MP.

Proteins. 2008 Aug 15;72(3):959-71. doi: 10.1002/prot.21990.

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