Understanding the Competing Reactions of Polyurethane Foam Formation : A Computational Study

[1]  Klaus Schwetlick,et al.  Three fundamental mechanisms of base-catalysed reactions of isocyanates with hydrogen-acidic compounds , 1994 .

[2]  David G. Russell,et al.  Tuberculosis: What We Don’t Know Can, and Does, Hurt Us , 2010, Science.

[3]  H. Carlson.  Protein flexibility and drug design: how to hit a moving target. , 2002, Current opinion in chemical biology.

[4]  P. De Baetselier,et al.  The Mycobacterium tuberculosis cell wall component mycolic acid elicits pathogen‐associated host innate immune responses , 2005, European journal of immunology.

[5]  Oscar Ces,et al.  Degradative transport of cationic amphiphilic drugs across phospholipid bilayers , 2006, Philosophical Transactions of the Royal Society A: Mathematical, Physical and Engineering Sciences.

[6]  R. Glen,et al.  Molecular similarity: a key technique in molecular informatics. , 2004, Organic & biomolecular chemistry.

[7]  Stefan Wetzel,et al.  The Scaffold Tree - Visualization of the Scaffold Universe by Hierarchical Scaffold Classification , 2007, J. Chem. Inf. Model..

[8]  S. Yalkowsky,et al.  Estimation of the aqueous solubility I: application to organic nonelectrolytes. , 2001, Journal of pharmaceutical sciences.

[9]  Andreas Bender,et al.  From in silico target prediction to multi-target drug design: current databases, methods and applications. , 2011, Journal of proteomics.

[10]  Y. Martin,et al.  Do structurally similar molecules have similar biological activity? , 2002, Journal of medicinal chemistry.

[11]  Julien Michel,et al.  A simple QM/MM approach for capturing polarization effects in protein-ligand binding free energy calculations. , 2011, The journal of physical chemistry. B.

[12]  J. Mccammon,et al.  Computational drug design accommodating receptor flexibility: the relaxed complex scheme. , 2002, Journal of the American Chemical Society.

[13]  Walter Thiel,et al.  QM/MM methods for biomolecular systems. , 2009, Angewandte Chemie.

[14]  Sarah R. Langdon,et al.  Scaffold Diversity of Exemplified Medicinal Chemistry Space , 2011, J. Chem. Inf. Model..

[15]  J. Verkade,et al.  An electron-rich proazaphosphatrane for isocyanate trimerization to isocyanurates. , 2010, The Journal of organic chemistry.

[16]  Peter Ertl,et al.  Bioisosteric Replacement and Scaffold Hopping in Lead Generation and Optimization , 2010, Molecular informatics.