Evaluation of docking performance in a blinded virtual screening of fragment-like trypsin inhibitors.
- Published in:
- Journal of Computer-Aided Molecular Design, 2012, v. 26, n. 5, p. 595, doi. 10.1007/s10822-011-9526-x
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- Publication type:
- Article
Works matching IS 0920654X AND DT 2012 AND VI 26 AND IP 5
Results: 20
1
2
Prediction of hydration free energies for aliphatic and aromatic chloro derivatives using molecular dynamics simulations with the OPLS-AA force field.
- Published in:
- Journal of Computer-Aided Molecular Design, 2012, v. 26, n. 5, p. 635, doi. 10.1007/s10822-011-9527-9
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- Publication type:
- Article
3
The DINGO dataset: a comprehensive set of data for the SAMPL challenge.
- Published in:
- Journal of Computer-Aided Molecular Design, 2012, v. 26, n. 5, p. 497, doi. 10.1007/s10822-011-9521-2
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- Publication type:
- Article
4
Predicting hydration free energies of polychlorinated aromatic compounds from the SAMPL-3 data set with FiSH and LIE models.
- Published in:
- Journal of Computer-Aided Molecular Design, 2012, v. 26, n. 5, p. 661, doi. 10.1007/s10822-011-9522-1
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- Publication type:
- Article
5
Alchemical prediction of hydration free energies for SAMPL.
- Published in:
- Journal of Computer-Aided Molecular Design, 2012, v. 26, n. 5, p. 551, doi. 10.1007/s10822-011-9528-8
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- Publication type:
- Article
6
Predicting binding affinities of host-guest systems in the SAMPL3 blind challenge: the performance of relative free energy calculations.
- Published in:
- Journal of Computer-Aided Molecular Design, 2012, v. 26, n. 5, p. 543, doi. 10.1007/s10822-011-9525-y
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- Publication type:
- Article
7
Binding affinities in the SAMPL3 trypsin and host-guest blind tests estimated with the MM/PBSA and LIE methods.
- Published in:
- Journal of Computer-Aided Molecular Design, 2012, v. 26, n. 5, p. 527, doi. 10.1007/s10822-011-9524-z
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- Publication type:
- Article
8
Exhaustive search and solvated interaction energy (SIE) for virtual screening and affinity prediction.
- Published in:
- Journal of Computer-Aided Molecular Design, 2012, v. 26, n. 5, p. 617, doi. 10.1007/s10822-011-9529-7
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- Publication type:
- Article
9
Testing the semi-explicit assembly solvation model in the SAMPL3 community blind test.
- Published in:
- Journal of Computer-Aided Molecular Design, 2012, v. 26, n. 5, p. 563, doi. 10.1007/s10822-011-9536-8
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- Publication type:
- Article
10
Computational fragment-based screening using RosettaLigand: the SAMPL3 challenge.
- Published in:
- Journal of Computer-Aided Molecular Design, 2012, v. 26, n. 5, p. 603, doi. 10.1007/s10822-011-9523-0
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- Publication type:
- Article
11
Prediction of SAMPL3 host-guest binding affinities: evaluating the accuracy of generalized force-fields.
- Published in:
- Journal of Computer-Aided Molecular Design, 2012, v. 26, n. 5, p. 517, doi. 10.1007/s10822-012-9544-3
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- Publication type:
- Article
12
A fragment-based approach to the SAMPL3 Challenge.
- Published in:
- Journal of Computer-Aided Molecular Design, 2012, v. 26, n. 5, p. 583, doi. 10.1007/s10822-012-9546-1
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- Publication type:
- Article
13
Thermodynamic integration to predict host-guest binding affinities.
- Published in:
- Journal of Computer-Aided Molecular Design, 2012, v. 26, n. 5, p. 569, doi. 10.1007/s10822-012-9542-5
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- Publication type:
- Article
14
Prediction of SAMPL3 host-guest affinities with the binding energy distribution analysis method (BEDAM).
- Published in:
- Journal of Computer-Aided Molecular Design, 2012, v. 26, n. 5, p. 505, doi. 10.1007/s10822-012-9552-3
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- Publication type:
- Article
15
Blind prediction of host-guest binding affinities: a new SAMPL3 challenge.
- Published in:
- Journal of Computer-Aided Molecular Design, 2012, v. 26, n. 5, p. 475, doi. 10.1007/s10822-012-9554-1
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- Publication type:
- Article
16
Force-field and quantum-mechanical binding study of selected SAMPL3 host-guest complexes.
- Published in:
- Journal of Computer-Aided Molecular Design, 2012, v. 26, n. 5, p. 577, doi. 10.1007/s10822-012-9553-2
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- Publication type:
- Article
17
The SAMPL3 blind prediction challenge: transfer energy overview.
- Published in:
- Journal of Computer-Aided Molecular Design, 2012, v. 26, n. 5, p. 489, doi. 10.1007/s10822-012-9568-8
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- Publication type:
- Article
18
Prediction of trypsin/molecular fragment binding affinities by free energy decomposition and empirical scores.
- Published in:
- Journal of Computer-Aided Molecular Design, 2012, v. 26, n. 5, p. 647, doi. 10.1007/s10822-012-9567-9
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- Publication type:
- Article
19
Prediction of free energies of hydration with COSMO-RS on the SAMPL3 data set.
- Published in:
- Journal of Computer-Aided Molecular Design, 2012, v. 26, n. 5, p. 669, doi. 10.1007/s10822-012-9576-8
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- Publication type:
- Article
20
SAMPL3: blinded prediction of host-guest binding affinities, hydration free energies, and trypsin inhibitors.
- Published in:
- Journal of Computer-Aided Molecular Design, 2012, v. 26, n. 5, p. 473, doi. 10.1007/s10822-012-9580-z
- By:
- Publication type:
- Article