In-silico guided discovery of novel CCR9 antagonists.
- Published in:
- Journal of Computer-Aided Molecular Design, 2018, v. 32, n. 4, p. 573, doi. 10.1007/s10822-018-0113-2
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- Publication type:
- Article
Works matching IS 0920654X AND DT 2018 AND VI 32 AND IP 4
Results: 7
1
2
Assessing the stability of free-energy perturbation calculations by performing variations in the method.
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- Journal of Computer-Aided Molecular Design, 2018, v. 32, n. 4, p. 529, doi. 10.1007/s10822-018-0110-5
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- Article
3
Insight into microtubule destabilization mechanism of 3,4,5-trimethoxyphenyl indanone derivatives using molecular dynamics simulation and conformational modes analysis.
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- Journal of Computer-Aided Molecular Design, 2018, v. 32, n. 4, p. 559, doi. 10.1007/s10822-018-0109-y
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- Article
4
Insight into the molecular mechanism of yeast acetyl-coenzyme A carboxylase mutants F510I, N485G, I69E, E477R, and K73R resistant to soraphen A.
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- Journal of Computer-Aided Molecular Design, 2018, v. 32, n. 4, p. 547, doi. 10.1007/s10822-018-0108-z
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- Publication type:
- Article
5
WhichP450: a multi-class categorical model to predict the major metabolising CYP450 isoform for a compound.
- Published in:
- Journal of Computer-Aided Molecular Design, 2018, v. 32, n. 4, p. 537, doi. 10.1007/s10822-018-0107-0
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- Publication type:
- Article
6
Sparse QSAR modelling methods for therapeutic and regenerative medicine.
- Published in:
- Journal of Computer-Aided Molecular Design, 2018, v. 32, n. 4, p. 497, doi. 10.1007/s10822-018-0106-1
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- Publication type:
- Article
7
Protein-ligand interfaces are polarized: discovery of a strong trend for intermolecular hydrogen bonds to favor donors on the protein side with implications for predicting and designing ligand complexes.
- Published in:
- Journal of Computer-Aided Molecular Design, 2018, v. 32, n. 4, p. 511, doi. 10.1007/s10822-018-0105-2
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- Publication type:
- Article