Works matching IS 0920654X AND DT 2007 AND VI 21 AND IP 1-3

Results: 12

Evaluation of machine-learning methods for ligand-based virtual screening.

Published in:

Journal of Computer-Aided Molecular Design, 2007, v. 21, n. 1-3, p. 53, doi. 10.1007/s10822-006-9096-5

By:

Beining Chen;
Harrison, Robert F.;
Papadatos, George;
Willett, Peter;
Wood, David J.;
Xiao Qing Lewell;
Greenidge, Paulette;
Stiefl, Nikolaus

Publication type:

Article

Modeling chemical reactions for drug design.

Published in:

Journal of Computer-Aided Molecular Design, 2007, v. 21, n. 1-3, p. 33, doi. 10.1007/s10822-006-9097-4

By:

Gasteiger, Johann

Publication type:

Article

Pushing the boundaries of 3D-QSAR.

Published in:

Journal of Computer-Aided Molecular Design, 2007, v. 21, n. 1-3, p. 23, doi. 10.1007/s10822-006-9100-0

By:

Cramer, Richard D.;
Wendt, Bernd

Publication type:

Article

Comparative QSAR studies on PAMPA/modified PAMPA for high throughput profiling of drug absorption potential with respect to Caco-2 cells and human intestinal absorption.

Published in:

Journal of Computer-Aided Molecular Design, 2007, v. 21, n. 1-3, p. 3, doi. 10.1007/s10822-006-9101-z

By:

Verma, Rajeshwar P.;
Hansch, Corwin;
Selassie, Cynthia D.

Publication type:

Article

Design and characterization of an engineered gp41 protein from human immunodeficiency virus-1 as a tool for drug discovery.

Published in:

Journal of Computer-Aided Molecular Design, 2007, v. 21, n. 1-3, p. 121, doi. 10.1007/s10822-007-9107-1

By:

Stewart, Kent D.;
Steffy, Kevin;
Harris, Kevin;
Harlan, John E.;
Stoll, Vincent S.;
Huth, Jeffrey R.;
Walter, Karl A.;
Gramling-Evans, Emily;
Mendoza, Renaldo R.;
Severin, Jean M.;
Richardson, Paul L.;
Barrett, Leo W.;
Matayoshi, Edmund D.;
Swift, Kerry M.;
Betz, Stephen F.;
Muchmore, Steve W.;
Kempf, Dale J.;
Molla, Akhter

Publication type:

Article

Improved estimation of ligand–macromolecule binding affinities by linear response approach using a combination of multi-mode MD simulation and QM/MM methods.

Published in:

Journal of Computer-Aided Molecular Design, 2007, v. 21, n. 1-3, p. 131, doi. 10.1007/s10822-007-9104-4

By:

Khandelwal, Akash;
Balaz, Stefan

Publication type:

Article

Lead-like, drug-like or “Pub-like”: how different are they?

Published in:

Journal of Computer-Aided Molecular Design, 2007, v. 21, n. 1-3, p. 113, doi. 10.1007/s10822-007-9105-3

By:

Oprea, Tudor I.;
Allu, Tharun Kumar;
Fara, Dan C.;
Rad, Ramona F.;
Ostopovici, Lili;
Bologa, Cristian G.

Publication type:

Article

kScore: a novel machine learning approach that is not dependent on the data structure of the training set.

Published in:

Journal of Computer-Aided Molecular Design, 2007, v. 21, n. 1-3, p. 87, doi. 10.1007/s10822-007-9108-0

By:

Oloff, Scott;
Muegge, Ingo

Publication type:

Article

Outliers in SAR and QSAR: Is unusual binding mode a possible source of outliers?

Published in:

Journal of Computer-Aided Molecular Design, 2007, v. 21, n. 1-3, p. 63, doi. 10.1007/s10822-007-9106-2

By:

Ki Hwan Kim

Publication type:

Article

Editorial.

Published in:

2007

By:

Stouch, Terry;
Willett, Peter

Publication type:

Editorial

Enhancement of chemical rules for predicting compound reactivity towards protein thiol groups.

Published in:

Journal of Computer-Aided Molecular Design, 2007, v. 21, n. 1-3, p. 139, doi. 10.1007/s10822-007-9109-z

By:

Metz, James T.;
Huth, Jeffrey R.;
Hajduk, Philip J.

Publication type:

Article

Antitumor Agents 252. Application of validated QSAR models to database mining: discovery of novel tylophorine derivatives as potential anticancer agents.

Published in:

Journal of Computer-Aided Molecular Design, 2007, v. 21, n. 1-3, p. 97, doi. 10.1007/s10822-007-9102-6

By:

Shuxing Zhang;
Linyi Wei;
Bastow, Ken;
Weifan Zheng;
Brossi, Arnold;
Kuo-Hsiung Lee;
Tropsha, Alexander

Publication type:

Article