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Journal of Computer-Aided Molecular Design|February 26, 2005
An automated PLS search for biologically relevant QSAR descriptorsMarius Olah, Cristian Bologa, Tudor I Oprea
Journal of Computer-Aided Molecular Design|December 18, 2003
A new method for estimating the importance of hydrogen-bonding groups in the binding site of a proteinMatthew D Kelly, Ricardo L Mancera
Journal of Computer-Aided Molecular Design|December 18, 2003
A Bayesian molecular interaction libraryVille-Veikko Rantanen, Mats Gyllenberg, Timo Koski, et al.
Journal of Computer-Aided Molecular Design|January 10, 2004
Modeling of enzyme-substrate complexes for the metalloproteases MMP-3, ADAM-9 and ADAM-10Sergio Manzetti, Daniel R McCulloch, Adrian C Herington, et al.
Journal of Computer-Aided Molecular Design|January 10, 2004
Computational studies of new potential antimalarial compounds--stereoelectronic complementarity with the receptorCésar Portela, Carlos M M Afonso, Madalena M M Pinto, et al.
Journal of Computer-Aided Molecular Design|October 1, 1992
Heterofullerenes: structure and property predictions, possible uses and synthesis proposalsH R Karfunkel, T Dressler, A Hirsch
Journal of Computer-Aided Molecular Design|August 4, 2004
Linear and nonlinear functions on modeling of aqueous solubility of organic compounds by two structure representation methodsAixia Yan, Johann Gasteiger, Michael Krug, et al.
Journal of Computer-Aided Molecular Design|August 4, 2004
The effect of tightly bound water molecules on the structural interpretation of ligand-derived pharmacophore modelsDavid G Lloyd, Alfonso T García-Sosa, Ian L Alberts, et al.
Journal of Computer-Aided Molecular Design|April 8, 2004
Development and testing of a de novo drug-design algorithmEric Pellegrini, Martin J Field
Journal of Computer-Aided Molecular Design|April 8, 2004
Computational models to predict blood-brain barrier permeation and CNS activityGovindan Subramanian, Douglas B Kitchen
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