Works matching IS 0920-654X AND VI 31 AND IP 8 AND DT 2017
Results: 7
Application of a simple quantum chemical approach to ligand fragment scoring for Trypanosoma brucei pteridine reductase 1 inhibition.
- Published in:
- Journal of Computer-Aided Molecular Design, 2017, v. 31, n. 8, p. 715, doi. 10.1007/s10822-017-0035-4
- By:
- Publication type:
- Article
Revealing the importance of linkers in K-series oxime reactivators for tabun-inhibited AChE using quantum chemical, docking and SMD studies.
- Published in:
- Journal of Computer-Aided Molecular Design, 2017, v. 31, n. 8, p. 729, doi. 10.1007/s10822-017-0036-3
- By:
- Publication type:
- Article
Two-track virtual screening approach to identify both competitive and allosteric inhibitors of human small C-terminal domain phosphatase 1.
- Published in:
- Journal of Computer-Aided Molecular Design, 2017, v. 31, n. 8, p. 743, doi. 10.1007/s10822-017-0037-2
- By:
- Publication type:
- Article
Improving binding mode and binding affinity predictions of docking by ligand-based search of protein conformations: evaluation in D3R grand challenge 2015.
- Published in:
- Journal of Computer-Aided Molecular Design, 2017, v. 31, n. 8, p. 689, doi. 10.1007/s10822-017-0038-1
- By:
- Publication type:
- Article
Binding mode prediction and MD/MMPBSA-based free energy ranking for agonists of REV-ERBα/NCoR.
- Published in:
- Journal of Computer-Aided Molecular Design, 2017, v. 31, n. 8, p. 755, doi. 10.1007/s10822-017-0040-7
- By:
- Publication type:
- Article
Erratum to: Lessons learned from comparing molecular dynamics engines on the SAMPL5 dataset.
- Published in:
- 2017
- By:
- Publication type:
- Erratum
Predictive cartography of metal binders using generative topographic mapping.
- Published in:
- Journal of Computer-Aided Molecular Design, 2017, v. 31, n. 8, p. 701, doi. 10.1007/s10822-017-0033-6
- By:
- Publication type:
- Article