Works matching IS 0920654X AND DT 2012 AND VI 26 AND IP 10

Results: 8

Computation of relative binding free energy for an inhibitor and its analogs binding with Erk kinase using thermodynamic integration MD simulation.

Published in:

Journal of Computer-Aided Molecular Design, 2012, v. 26, n. 10, p. 1159, doi. 10.1007/s10822-012-9606-6

By:

Wu, Kuan-Wei;
Chen, Po-Chin;
Wang, Jun;
Sun, Ying-Chieh

Publication type:

Article

Systematic assessment of scaffold distances in ChEMBL: prioritization of compound data sets for scaffold hopping analysis in virtual screening.

Published in:

Journal of Computer-Aided Molecular Design, 2012, v. 26, n. 10, p. 1101, doi. 10.1007/s10822-012-9603-9

By:

Li, Ruifang;
Bajorath, Jürgen

Publication type:

Article

Mapping of the interaction sites of galanthamine: a quantitative analysis through pairwise potentials and quantum chemistry.

Published in:

Journal of Computer-Aided Molecular Design, 2012, v. 26, n. 10, p. 1111, doi. 10.1007/s10822-012-9602-x

By:

Galland, Nicolas;
Kone, Soleymane;
Le Questel, Jean-Yves

Publication type:

Article

Extraction and validation of substructure profiles for enriching compound libraries.

Published in:

Journal of Computer-Aided Molecular Design, 2012, v. 26, n. 10, p. 1127, doi. 10.1007/s10822-012-9604-8

By:

Yeo, Wee;
Go, Mei;
Nilar, Shahul

Publication type:

Article

Statistical analyses and computational prediction of helical kinks in membrane proteins.

Published in:

Journal of Computer-Aided Molecular Design, 2012, v. 26, n. 10, p. 1171, doi. 10.1007/s10822-012-9607-5

By:

Huang, Y.-H.;
Chen, C.-M.

Publication type:

Article

A new fingerprint to predict nonribosomal peptides activity.

Published in:

Journal of Computer-Aided Molecular Design, 2012, v. 26, n. 10, p. 1187, doi. 10.1007/s10822-012-9608-4

By:

Abdo, Ammar;
Caboche, Ségolène;
Leclère, Valérie;
Jacques, Philippe;
Pupin, Maude

Publication type:

Article

Composite multi-parameter ranking of real and virtual compounds for design of MC4R agonists: Renaissance of the Free-Wilson methodology.

Published in:

Journal of Computer-Aided Molecular Design, 2012, v. 26, n. 10, p. 1143, doi. 10.1007/s10822-012-9605-7

By:

Nilsson, Ingemar;
Polla, Magnus

Publication type:

Article

Call for Papers: GRC, CADD, and statistics, and all that.

Published in:

Journal of Computer-Aided Molecular Design, 2012, v. 26, n. 10, p. 1097, doi. 10.1007/s10822-012-9613-7

By:

Nicholls, Anthony

Publication type:

Article