Predicting pKa Export

@article{Lee:2009p9751, abstract = {One of the most important physicochemical properties of small molecules and macromolecules are the dissociation constants for any weakly acidic or basic groups, generally expressed as the pKa of each group. This is a major factor in the pharmacokinetics of drugs and in the interactions of proteins with other molecules. For both the protein and small molecule cases, we survey the sources of experimental pKa values and then focus on current methods for predicting them. Of particular concern is an analysis of the scope, statistical validity, and predictive power of methods as well as their accuracy.}, author = {Lee, Adam C. and Crippen, Gordon M.}, citeulike-article-id = {6080725}, citeulike-linkout-0 = {http://dx.doi.org/10.1021/ci900209w}, citeulike-linkout-1 = {http://pubs.acs.org/doi/abs/10.1021/ci900209w}, citeulike-linkout-2 = {http://pubs.acs.org/doi/abs/10.1021/ci900209w}, doi = {10.1021/ci900209w}, journal = {J. Chem. Inf. Model.}, keywords = {electrostatics, pka, solvation}, local-url = {file://localhost/Users/baker/Documents/References/Papers/Lee/2009/J.\%20Chem.\%20Inf.\%20Model./Lee-2009-Predicting\%20pKa.pdf}, month = {Sep}, number = {9}, pages = {2013--2033}, posted-at = {2009-11-06 12:56:28}, priority = {2}, title = {Predicting pKa}, url = {http://dx.doi.org/10.1021/ci900209w}, volume = {49}, year = {2009} }

TY - JOUR ID - Lee:2009p9751 L3 - citeulike-article-id:6080725 N2 - One of the most important physicochemical properties of small molecules and macromolecules are the dissociation constants for any weakly acidic or basic groups, generally expressed as the pKa of each group. This is a major factor in the pharmacokinetics of drugs and in the interactions of proteins with other molecules. For both the protein and small molecule cases, we survey the sources of experimental pKa values and then focus on current methods for predicting them. Of particular concern is an analysis of the scope, statistical validity, and predictive power of methods as well as their accuracy. IS - 9 JF - J. Chem. Inf. Model. EP - 2033 TI - Predicting pKa VL - 49 SP - 2013 KW - electrostatics KW - pka KW - solvation AU - Lee, Adam AU - Crippen, Gordon PY - 2009/Sep// UR - http://dx.doi.org/10.1021/ci900209w ER -