Ligand knowledge bases

Fey N, Tsipis AC, Harris SE, Harvey JN, Orpen AG, Mansson RA (2006) Development of a ligand knowledge base, Part 1 Computational descriptors for phosphorus donor ligands. Chem Eur J 12 291-302... 

Fey N, Orpen GA, Harvey JN (2009) Building ligand knowledge bases for organometallic chemistry Computational description of phosphorus(lll)-donor ligands and the metal-phosphorus bond. Coord Chem Rev 253 71) 722... 

Shimada J, Ishchenko AV, Shakhnovich El. Analysis of knowledge-based protein-ligand potentials using a self-consistent method. Protein Sci 2000 9 765-75. 

Gohlke H, Hendlich M, Klebe G. Knowledge-based scoring function to predict protein-ligand interactions. J Mol Biol 2000 295 337-56. 

The information contained in karma s knowledge bases is based upon quantitative structure-activity relationships (QSAR), kinetic data, and structural chemistry. The combination of QSAR and kinetic data allows for the study of enzyme-ligand interactions. The Hansch approach to QSAR, based on a set of congeners, states ... 

Nissink, J.W.M., Verdonk, M.L., and Klebe, G. Simple knowledge-based descriptors to predict protein-ligand interactions. Methodology and validation. /. Comput.-Aided Mol. Des. 2000, 14, 787-803. 

CombiSMoG Uses a Monte Carlo ligand growth algorithm and knowledge-based potentials to combine combinatorial and rational strategies for generating biased compound libraries (86)... 

Ishchenko, A. V., Shakhnovich, E. I. (2002) SMall Molecule Growth 2001 (SMoG2001) an improved knowledge-based scoring function for protein-ligand interactions. J Med Chem 45, 2770-2780. 

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