A QM/MM study of the binding of RAPTA ligands to cathepsin B.
- Published in:
- Journal of Computer-Aided Molecular Design, 2011, v. 25, n. 8, p. 729, doi. 10.1007/s10822-011-9448-7
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- Publication type:
- Article
Works matching IS 0920654X AND DT 2011 AND VI 25 AND IP 8
Results: 9
1
2
Structural insights for the design of new PPARgamma partial agonists with high binding affinity and low transactivation activity.
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- Journal of Computer-Aided Molecular Design, 2011, v. 25, n. 8, p. 717, doi. 10.1007/s10822-011-9446-9
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- Article
3
The reductionist paradox: are the laws of chemistry and physics sufficient for the discovery of new drugs?
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- Journal of Computer-Aided Molecular Design, 2011, v. 25, n. 8, p. 699, doi. 10.1007/s10822-011-9447-8
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- Publication type:
- Article
4
Free energy calculations offer insights into the influence of receptor flexibility on ligand-receptor binding affinities.
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- Journal of Computer-Aided Molecular Design, 2011, v. 25, n. 8, p. 709, doi. 10.1007/s10822-011-9453-x
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- Article
5
In silico identification of new ligands for GPR17: a promising therapeutic target for neurodegenerative diseases.
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- Journal of Computer-Aided Molecular Design, 2011, v. 25, n. 8, p. 743, doi. 10.1007/s10822-011-9455-8
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- Publication type:
- Article
6
Active site similarity between human and Plasmodium falciparum phosphodiesterases: considerations for antimalarial drug design.
- Published in:
- Journal of Computer-Aided Molecular Design, 2011, v. 25, n. 8, p. 753, doi. 10.1007/s10822-011-9458-5
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- Publication type:
- Article
7
Molecular docking and 3D-quantitative structure activity relationship analyses of peptidyl vinyl sulfones: Plasmodium Falciparum cysteine proteases inhibitors.
- Published in:
- Journal of Computer-Aided Molecular Design, 2011, v. 25, n. 8, p. 763, doi. 10.1007/s10822-011-9459-4
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- Publication type:
- Article
8
Open3DALIGN: an open-source software aimed at unsupervised ligand alignment.
- Published in:
- Journal of Computer-Aided Molecular Design, 2011, v. 25, n. 8, p. 777, doi. 10.1007/s10822-011-9462-9
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- Publication type:
- Article
9
Improving the accuracy of ultrafast ligand-based screening: incorporating lipophilicity into ElectroShape as an extra dimension.
- Published in:
- Journal of Computer-Aided Molecular Design, 2011, v. 25, n. 8, p. 785, doi. 10.1007/s10822-011-9463-8
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- Publication type:
- Article