Works matching IS 0920654X AND DT 2018 AND VI 32 AND IP 4

Results: 7

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

By:

Zhang, Xin;
Cross, Jason B.;
Romero, Jan;
Heifetz, Alexander;
Humphries, Eric;
Hall, Katie;
Wu, Yuchuan;
Stucka, Sabrina;
Zhang, Jing;
Chandonnet, Haoqun;
Lippa, Blaise;
Ryan, M. Dominic;
Baber, J. Christian

Publication type:

Article

Assessing the stability of free-energy perturbation calculations by performing variations in the method.

Published in:

Journal of Computer-Aided Molecular Design, 2018, v. 32, n. 4, p. 529, doi. 10.1007/s10822-018-0110-5

By:

Manzoni, Francesco;
Ryde, Ulf

Publication type:

Article

Insight into microtubule destabilization mechanism of 3,4,5-trimethoxyphenyl indanone derivatives using molecular dynamics simulation and conformational modes analysis.

Published in:

Journal of Computer-Aided Molecular Design, 2018, v. 32, n. 4, p. 559, doi. 10.1007/s10822-018-0109-y

By:

Tripathi, Shubhandra;
Srivastava, Gaurava;
Singh, Aastha;
Prakasham, A. P.;
Negi, Arvind S.;
Sharma, Ashok

Publication type:

Article

Insight into the molecular mechanism of yeast acetyl-coenzyme A carboxylase mutants F510I, N485G, I69E, E477R, and K73R resistant to soraphen A.

Published in:

Journal of Computer-Aided Molecular Design, 2018, v. 32, n. 4, p. 547, doi. 10.1007/s10822-018-0108-z

By:

Gao, Jian;
Liang, Li;
Chen, Qingqing;
Zhang, Ling;
Huang, Tonghui

Publication type:

Article

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

By:

Hunt, Peter A.;
Segall, Matthew D.;
Tyzack, Jonathan D.

Publication type:

Article

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

By:

Winkler, David A.

Publication type:

Article

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

By:

Raschka, Sebastian;
Wolf, Alex J.;
Bemister-Buffington, Joseph;
Kuhn, Leslie A.

Publication type:

Article