Works in Journal of Computer-Aided Molecular Design, 2017, Vol 31, Issue 8
Results: 7
Application of a simple quantum chemical approach to ligand fragment scoring for Trypanosoma brucei pteridine reductase 1 inhibition.
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- Journal of Computer-Aided Molecular Design, 2017, v. 31, n. 8, p. 715, doi. 10.1007/s10822-017-0035-4
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- Article
Revealing the importance of linkers in K-series oxime reactivators for tabun-inhibited AChE using quantum chemical, docking and SMD studies.
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- Journal of Computer-Aided Molecular Design, 2017, v. 31, n. 8, p. 729, doi. 10.1007/s10822-017-0036-3
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- Article
Two-track virtual screening approach to identify both competitive and allosteric inhibitors of human small C-terminal domain phosphatase 1.
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- Journal of Computer-Aided Molecular Design, 2017, v. 31, n. 8, p. 743, doi. 10.1007/s10822-017-0037-2
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- Article
Improving binding mode and binding affinity predictions of docking by ligand-based search of protein conformations: evaluation in D3R grand challenge 2015.
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- Journal of Computer-Aided Molecular Design, 2017, v. 31, n. 8, p. 689, doi. 10.1007/s10822-017-0038-1
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- Article
Binding mode prediction and MD/MMPBSA-based free energy ranking for agonists of REV-ERBα/NCoR.
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- Journal of Computer-Aided Molecular Design, 2017, v. 31, n. 8, p. 755, doi. 10.1007/s10822-017-0040-7
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- Article
Erratum to: Lessons learned from comparing molecular dynamics engines on the SAMPL5 dataset.
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- 2017
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- Erratum
Predictive cartography of metal binders using generative topographic mapping.
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- Journal of Computer-Aided Molecular Design, 2017, v. 31, n. 8, p. 701, doi. 10.1007/s10822-017-0033-6
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- Article