Volume 28, Issue 4

Search all Journal of Computer-Aided Molecular Design articles

April 2014

Special Issue: SAMPL4: Blinded prediction of host-guest binding, hydration free energies, and HIV-1 integrase inhibition: Part 2 of 2: BINDING

Issue Editor:

David L Mobley

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13 articles in this issue

The SAMPL4 host–guest blind prediction challenge: an overview
Hari S. Muddana
Andrew T. Fenley
Michael K. Gilson
OriginalPaper 06 March 2014 Pages: 305 - 317
Binding of cyclic carboxylates to octa-acid deep-cavity cavitand
Corinne L. D. Gibb
Bruce C. Gibb
OriginalPaper 12 November 2013 Pages: 319 - 325
Blind prediction of HIV integrase binding from the SAMPL4 challenge
David L. Mobley
Shuai Liu
Arthur J. Olson
OriginalPaper 05 March 2014 Pages: 327 - 345
Interrogating HIV integrase for compounds that bind- a SAMPL challenge
Thomas S. Peat
Olan Dolezal
John J. Deadman
OriginalPaper 16 February 2014 Pages: 347 - 362
Combining in silico and in cerebro approaches for virtual screening and pose prediction in SAMPL4
Arnout R. D. Voet
Ashutosh Kumar
Kam Y. J. Zhang
OriginalPaper 21 January 2014 Pages: 363 - 373
Free-energy perturbation and quantum mechanical study of SAMPL4 octa-acid host–guest binding energies
Paulius Mikulskis
Daniela Cioloboc
Ulf Ryde
OriginalPaper 04 April 2014 Pages: 375 - 400
Converging free energies of binding in cucurbit[7]uril and octa-acid host–guest systems from SAMPL4 using expanded ensemble simulations
Jacob I. Monroe
Michael R. Shirts
OriginalPaper 08 March 2014 Pages: 401 - 415
Exhaustive docking and solvated interaction energy scoring: lessons learned from the SAMPL4 challenge
Hervé Hogues
Traian Sulea
Enrico O. Purisima
OriginalPaper 29 January 2014 Pages: 417 - 427
Virtual screening with AutoDock Vina and the common pharmacophore engine of a low diversity library of fragments and hits against the three allosteric sites of HIV integrase: participation in the SAMPL4 protein–ligand binding challenge
Alexander L. Perryman
Daniel N. Santiago
Arthur J. Olson
OriginalPaper 04 February 2014 Pages: 429 - 441
Prediction of SAMPL4 host–guest binding affinities using funnel metadynamics
Ya-Wen Hsiao
Pär Söderhjelm
OriginalPaper 18 February 2014 Pages: 443 - 454
Virtual screening of the SAMPL4 blinded HIV integrase inhibitors dataset
Claire Colas
Bogdan I. Iorga
OriginalPaper 24 January 2014 Pages: 455 - 462
Blind prediction of SAMPL4 cucurbit[7]uril binding affinities with the mining minima method
Hari S. Muddana
Jian Yin
Michael K. Gilson
OriginalPaper 08 February 2014 Pages: 463 - 474
Virtual screening of integrase inhibitors by large scale binding free energy calculations: the SAMPL4 challenge
Emilio Gallicchio
Nanjie Deng
Ronald M. Levy
OriginalPaper 07 February 2014 Pages: 475 - 490

Volume 28, Issue 4

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