Works matching IS 0920-654X AND VI 22 AND IP 9 AND DT 2008

Results: 9

Molecular modeling on pyruvate phosphate dikinase of Entamoeba histolytica and in silico virtual screening for novel inhibitors.

Published in:

Journal of Computer-Aided Molecular Design, 2008, v. 22, n. 9, p. 647, doi. 10.1007/s10822-007-9130-2

By:

Stephen, Preyesh;
Vijayan, Ramachandran;
Bhat, Audesh;
Subbarao, N.;
Bamezai, R. N. K.

Publication type:

Article

Rational design of an enzyme mutant for anti-cocaine therapeutics.

Published in:

Journal of Computer-Aided Molecular Design, 2008, v. 22, n. 9, p. 661, doi. 10.1007/s10822-007-9144-9

By:

Fang Zheng;
Chang-Guo Zhan

Publication type:

Article

Protein–ligand docking with multiple flexible side chains.

Published in:

Journal of Computer-Aided Molecular Design, 2008, v. 22, n. 9, p. 673, doi. 10.1007/s10822-007-9148-5

By:

Yong Zhao;
Sanner, Michel F.

Publication type:

Article

A knowledge-based approach to generating diverse but energetically representative ensembles of ligand conformers.

Published in:

Journal of Computer-Aided Molecular Design, 2008, v. 22, n. 9, p. 681, doi. 10.1007/s10822-007-9156-5

By:

Dorfman, Roman J.;
Smith, Karl M.;
Masek, Brian B.;
Clark, Robert D.

Publication type:

Article

An improved relaxed complex scheme for receptor flexibility in computer-aided drug design.

Published in:

Journal of Computer-Aided Molecular Design, 2008, v. 22, n. 9, p. 693, doi. 10.1007/s10822-007-9159-2

By:

Amaro, Rommie E.;
Baron, Riccardo;
McCammon, J. Andrew

Publication type:

Article

Homology modeling of 5-lipoxygenase and hints for better inhibitor design.

Published in:

Journal of Computer-Aided Molecular Design, 2008, v. 22, n. 9, p. 611, doi. 10.1007/s10822-008-9180-0

By:

Aparoy, P.;
Reddy, R. N.;
Guruprasad, Lalitha;
Reddy, M. R.;
Reddanna, P.

Publication type:

Article

Improving database enrichment through ensemble docking.

Published in:

Journal of Computer-Aided Molecular Design, 2008, v. 22, n. 9, p. 621, doi. 10.1007/s10822-008-9182-y

By:

Rao, Shashidhar;
Sanschagrin, Paul C.;
Greenwood, Jeremy R.;
Repasky, Matthew P.;
Sherman, Woody;
Farid, Ramy

Publication type:

Article

Simulation-based cheminformatic analysis of organelle-targeted molecules: lysosomotropic monobasic amines.

Published in:

Journal of Computer-Aided Molecular Design, 2008, v. 22, n. 9, p. 629, doi. 10.1007/s10822-008-9194-7

By:

XinyuanZhang;
Zheng, Nan;
Rosania, Gus

Publication type:

Article

Differentiation of AmpC beta-lactamase binders vs. decoys using classification kNN QSAR modeling and application of the QSAR classifier to virtual screening.

Published in:

Journal of Computer-Aided Molecular Design, 2008, v. 22, n. 9, p. 593, doi. 10.1007/s10822-008-9199-2

By:

Jui-Hua Hsieh;
Xiang Wang;
Teotico, Denise;
Golbraikh, Alexander;
Tropsha, Alexander

Publication type:

Article