Combining in silico and in cerebro approaches for virtual screening and pose prediction in SAMPL4.
- Published in:
- Journal of Computer-Aided Molecular Design, 2014, v. 28, n. 4, p. 363, doi. 10.1007/s10822-013-9702-2
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- Publication type:
- Article
Works matching IS 0920654X AND DT 2014 AND VI 28 AND IP 4
Results: 13
1
2
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.
- Published in:
- Journal of Computer-Aided Molecular Design, 2014, v. 28, n. 4, p. 429, doi. 10.1007/s10822-014-9709-3
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- Article
3
Binding of cyclic carboxylates to octa-acid deep-cavity cavitand.
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- Journal of Computer-Aided Molecular Design, 2014, v. 28, n. 4, p. 319, doi. 10.1007/s10822-013-9690-2
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- Article
4
Exhaustive docking and solvated interaction energy scoring: lessons learned from the SAMPL4 challenge.
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- Journal of Computer-Aided Molecular Design, 2014, v. 28, n. 4, p. 417, doi. 10.1007/s10822-014-9715-5
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- Article
5
Blind prediction of HIV integrase binding from the SAMPL4 challenge.
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- Journal of Computer-Aided Molecular Design, 2014, v. 28, n. 4, p. 327, doi. 10.1007/s10822-014-9723-5
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- Article
6
Free-energy perturbation and quantum mechanical study of SAMPL4 octa-acid host-guest binding energies.
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- Journal of Computer-Aided Molecular Design, 2014, v. 28, n. 4, p. 375, doi. 10.1007/s10822-014-9739-x
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- Article
7
Interrogating HIV integrase for compounds that bind- a SAMPL challenge.
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- Journal of Computer-Aided Molecular Design, 2014, v. 28, n. 4, p. 347, doi. 10.1007/s10822-014-9721-7
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- Article
8
Virtual screening of the SAMPL4 blinded HIV integrase inhibitors dataset.
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- Journal of Computer-Aided Molecular Design, 2014, v. 28, n. 4, p. 455, doi. 10.1007/s10822-014-9707-5
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- Publication type:
- Article
9
Converging free energies of binding in cucurbit[7]uril and octa-acid host-guest systems from SAMPL4 using expanded ensemble simulations.
- Published in:
- Journal of Computer-Aided Molecular Design, 2014, v. 28, n. 4, p. 401, doi. 10.1007/s10822-014-9716-4
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- Article
10
The SAMPL4 host-guest blind prediction challenge: an overview.
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- Journal of Computer-Aided Molecular Design, 2014, v. 28, n. 4, p. 305, doi. 10.1007/s10822-014-9735-1
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- Publication type:
- Article
11
Virtual screening of integrase inhibitors by large scale binding free energy calculations: the SAMPL4 challenge.
- Published in:
- Journal of Computer-Aided Molecular Design, 2014, v. 28, n. 4, p. 475, doi. 10.1007/s10822-014-9711-9
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- Article
12
Prediction of SAMPL4 host-guest binding affinities using funnel metadynamics.
- Published in:
- Journal of Computer-Aided Molecular Design, 2014, v. 28, n. 4, p. 443, doi. 10.1007/s10822-014-9724-4
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- Publication type:
- Article
13
Blind prediction of SAMPL4 cucurbit[7]uril binding affinities with the mining minima method.
- Published in:
- Journal of Computer-Aided Molecular Design, 2014, v. 28, n. 4, p. 463, doi. 10.1007/s10822-014-9726-2
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- Publication type:
- Article