Search results for "PKA"

Hits ?▲	Authors	Title	Venue	Year	Link	Author keywords
106	David B. Pettigrew, Paul Smolen, Douglas A. Baxter, John H. Byrne	Dynamic Properties of Regulatory Motifs Associated with Induction of Three Temporal Domains of Memory in Aplysia.	J. Comput. Neurosci.	2005	DBLP DOI BibTeX RDF	PKA, Ap-uch, CREB, LTF, Aplysia, LTM, sensitization
58	Kunpeng Zhang, Yun Xu, Yifei Shen, Guoliang Chen 0001	Using a Neural Networking Method to Predict the Protein Phosphorylation Sites with Specific Kinase.	ISNN (2)	2006	DBLP DOI BibTeX RDF	phosphorylation site predicting, protein kinase, PKA, IKK, Neural Network, protein structure
46	Jackson J. Alcázar, Alessandra C. Misad Saide, Paola R. Campodónico	Reliable and accurate prediction of basic pKa values in nitrogen compounds: the pKa shift in supramolecular systems as a case study.	J. Cheminformatics	2023	DBLP DOI BibTeX RDF
46	Mehtap Isik, Ariën S. Rustenburg, Andrea Rizzi, Marilyn R. Gunner, David L. Mobley, John D. Chodera	Overview of the SAMPL6 pKa challenge: evaluating small molecule microscopic and macroscopic pKa predictions.	J. Comput. Aided Mol. Des.	2021	DBLP DOI BibTeX RDF
46	Ilke Ugur, Antoine Marion, Stéphane Parant, Jan H. Jensen, Gerald Monard	Rationalization of the pKa Values of Alcohols and Thiols Using Atomic Charge Descriptors and Its Application to the Prediction of Amino Acid pKa's.	J. Chem. Inf. Model.	2014	DBLP DOI BibTeX RDF
46	Shuming Zhang	A reliable and efficient first principles-based method for predicting pKa values. III. Adding explicit water molecules: Can the theoretical slope be reproduced and pKa values predicted more accurately?	J. Comput. Chem.	2012	DBLP DOI BibTeX RDF
46	Paul Czodrowski, Chresten R. Søndergaard, Sebastian Dohm, Gerhard Klebe, Jens Erik Nielsen	LigpKa - a database of pKa values for small molecule ligands designed for the use in structure-based pKa calculations.	J. Cheminformatics	2011	DBLP DOI BibTeX RDF
24	Zhiwen Yu 0002, Zhongkai Deng, Hau-San Wong	Identification of phosphorylation sites using a hybrid classifier ensemble approach.	ICPR	2008	DBLP DOI BibTeX RDF
24	Shanhong Zheng, Chunguang Zhou, Yanwen Li, Guixia Liu	Research on Signaling Pathway Reconstruction Based on HMM.	ICYCS	2008	DBLP DOI BibTeX RDF
24	Rojan Shrestha, Jisu Kim, Kyungsook Han	Prediction of RNA-Binding Residues in Proteins Using the Interaction Propensities of Amino Acids and Nucleotides.	ICIC (1)	2008	DBLP DOI BibTeX RDF	RNA-binding residues, protein-RNA interactions, support vector machine
24	Jiansheng Wu, Hongtao Wu, Hongde Liu, Haoyan Zhou, Xiao Sun 0006	Support Vector Machine for Prediction of DNA-Binding Domains in Protein-DNA Complexes.	LSMS (2)	2007	DBLP DOI BibTeX RDF
24	Bogdan D. Czejdo, John Biguenet, Jonathan Biguenet, J. Czejdo	A Personal Knowledge Assistant for Knowledge Storing, Integrating, and Querying.	WISE Workshops	2004	DBLP DOI BibTeX RDF
23	Alec J. Sanchez, Sarah Maier, Krishnan Raghavachari	Leveraging DFT and Molecular Fragmentation for Chemically Accurate pKa Prediction Using Machine Learning.	J. Chem. Inf. Model.	2024	DBLP DOI BibTeX RDF
23	Zhitao Cai, Hao Peng, Shuo Sun, Jiahao He, Fangfang Luo, Yandong Huang	DeepKa Web Server: High-Throughput Protein pKa Prediction.	J. Chem. Inf. Model.	2024	DBLP DOI BibTeX RDF
23	Hongle An, Xuyang Liu, Wensheng Cai, Xueguang Shao	Explainable Graph Neural Networks with Data Augmentation for Predicting pKa of C-H Acids.	J. Chem. Inf. Model.	2024	DBLP DOI BibTeX RDF
23	Miguel A. Soler, Ozge Ozkilinc, Yamanappa Hunashal, Paolo Giannozzi, Gennaro Esposito, Federico Fogolari	Molecular electrostatics and pKa shifts calculations with the Generalized Born model. A tutorial through examples with Bluues2.	Comput. Phys. Commun.	2023	DBLP DOI BibTeX RDF
23	Michael Diedenhofen, Frank Eckert, Selman Terzi	COSMO-RS blind prediction of distribution coefficients and aqueous pKa values from the SAMPL8 challenge.	J. Comput. Aided Mol. Des.	2023	DBLP DOI BibTeX RDF
23	Wanlei Wei, Hervé Hogues, Traian Sulea	Comparative Performance of High-Throughput Methods for Protein pKa Predictions.	J. Chem. Inf. Model.	2023	DBLP DOI BibTeX RDF
23	Zhitao Cai, Tengzi Liu, Qiaoling Lin, Jiahao He, Xiaowei Lei, Fangfang Luo, Yandong Huang	Basis for Accurate Protein pKa Prediction with Machine Learning.	J. Chem. Inf. Model.	2023	DBLP DOI BibTeX RDF
23	Ernest Awoonor-Williams, Andrei A. Golosov, Viktor Hornak	Benchmarking In Silico Tools for Cysteine pKa Prediction.	J. Chem. Inf. Model.	2023	DBLP DOI BibTeX RDF
23	Yitian Wang, Jiacheng Xiong, Fu Xiao, Wei Zhang, Kaiyang Cheng, Jingxin Rao, Buying Niu, Xiaochu Tong, Ning Qu, Runze Zhang, Dingyan Wang, Kaixian Chen, Xutong Li, Mingyue Zheng	LogD7.4 prediction enhanced by transferring knowledge from chromatographic retention time, microscopic pKa and logP.	J. Cheminformatics	2023	DBLP DOI BibTeX RDF
23	Niklas Sülzner, Julia Haberhauer, Christof Hättig, Arnim Hellweg	Prediction of acid pKa values in the solvent acetone based on COSMO-RS.	J. Comput. Chem.	2022	DBLP DOI BibTeX RDF
23	Sergio A. Rodriguez, Jasmine Vy Tran, Spencer J. Sabatino, Andrew S. Paluch	Predicting octanol/water partition coefficients and pKa for the SAMPL7 challenge using the SM12, SM8 and SMD solvation models.	J. Comput. Aided Mol. Des.	2022	DBLP DOI BibTeX RDF
23	Jiacheng Xiong, Zhaojun Li, Guangchao Wang, Zunyun Fu, Feisheng Zhong, Tingyang Xu, Xiaomeng Liu, Ziming Huang, Xiaohong Liu 0002, Kaixian Chen, Hualiang Jiang, Mingyue Zheng	Multi-instance learning of graph neural networks for aqueous pKa prediction.	Bioinform.	2022	DBLP DOI BibTeX RDF
23	Matthew N. Bahr, Aakankschit Nandkeolyar, John K. Kenna, Neysa Nevins, Luigi Da Vià, Mehtap Isik, John D. Chodera, David L. Mobley	Automated high throughput pKa and distribution coefficient measurements of pharmaceutical compounds for the SAMPL8 blind prediction challenge.	J. Comput. Aided Mol. Des.	2021	DBLP DOI BibTeX RDF
23	Teresa Danielle Bergazin, Nicolas Tielker, Yingying Zhang, Junjun Mao, Marilyn R. Gunner, Karol Francisco, Carlo Ballatore, Stefan M. Kast, David L. Mobley	Evaluation of log P, pKa, and log D predictions from the SAMPL7 blind challenge.	J. Comput. Aided Mol. Des.	2021	DBLP DOI BibTeX RDF
23	Robert M. Raddi, Vincent A. Voelz	Stacking Gaussian processes to improve pKa predictions in the SAMPL7 challenge.	J. Comput. Aided Mol. Des.	2021	DBLP DOI BibTeX RDF
23	Antonio Viayna, Silvana Pinheiro, Carles Curutchet, F. Javier Luque, William J. Zamora	Prediction of n-octanol/water partition coefficients and acidity constants (pKa) in the SAMPL7 blind challenge with the IEFPCM-MST model.	J. Comput. Aided Mol. Des.	2021	DBLP DOI BibTeX RDF
23	Xiaolin Pan, Hao Wang, Cuiyu Li, John Z. H. Zhang, Changge Ji	MolGpka: A Web Server for Small Molecule pKa Prediction Using a Graph-Convolutional Neural Network.	J. Chem. Inf. Model.	2021	DBLP DOI BibTeX RDF
23	Zeynep Pinar Haslak, Sabrina Zareb, Ilknur Dogan, Viktorya Aviyente, Gerald Monard	Using Atomic Charges to Describe the pKa of Carboxylic Acids.	J. Chem. Inf. Model.	2021	DBLP DOI BibTeX RDF
23	Lukasz Pawel Kozlowski	IPC 2.0: prediction of isoelectric point and pKa dissociation constants.	Nucleic Acids Res.	2021	DBLP DOI BibTeX RDF
23	Pedro B. P. S. Reis, Djork-Arné Clevert, Miguel Machuqueiro	pKPDB: a protein data bank extension database of pKa and pI theoretical values.	Bioinform.	2021	DBLP DOI BibTeX RDF
23	Marcel Baltruschat, Paul Czodrowski	Machine learning meets pKa.	F1000Research	2020	DBLP DOI BibTeX RDF
23	Florian Hofer 0002, Johannes Kraml, Ursula Kahler, Anna S. Kamenik, Klaus R. Liedl	Catalytic Site pKa Values of Aspartic, Cysteine, and Serine Proteases: Constant pH MD Simulations.	J. Chem. Inf. Model.	2020	DBLP DOI BibTeX RDF
23	Peter A. Hunt, Layla Hosseini-Gerami, Tomas Chrien, Jeffrey Plante, David J. Ponting, Matthew D. Segall	Predicting pKa Using a Combination of Semi-Empirical Quantum Mechanics and Radial Basis Function Methods.	J. Chem. Inf. Model.	2020	DBLP DOI BibTeX RDF
23	Pedro B. P. S. Reis, Diogo Vila-Viçosa, Walter Rocchia, Miguel Machuqueiro	PypKa: A Flexible Python Module for Poisson-Boltzmann-Based pKa Calculations.	J. Chem. Inf. Model.	2020	DBLP DOI BibTeX RDF
23	Max Hebditch, Jim Warwicker	Protein-sol pKa: prediction of electrostatic frustration, with application to coronaviruses.	Bioinform.	2020	DBLP DOI BibTeX RDF
23	Luigi Accardi, Satoshi Iriyama, Koki Jimbo, Massimo Regoli	A New Class of Strongly Asymmetric PKA Algorithms: SAA-5.	Cryptogr.	2019	DBLP DOI BibTeX RDF
23	Yipin Lu, Shankara Anand, William A. Shirley, Peter Gedeck, Brian P. Kelley, Suzanne Skolnik, Stephane Rodde, Mai Nguyen, Mika K. Lindvall, Weiping Jia	Prediction of pKa Using Machine Learning Methods with Rooted Topological Torsion Fingerprints: Application to Aliphatic Amines.	J. Chem. Inf. Model.	2019	DBLP DOI BibTeX RDF
23	Robert C. Harris, Jana Shen	GPU-Accelerated Implementation of Continuous Constant pH Molecular Dynamics in Amber: pKa Predictions with Single-pH Simulations.	J. Chem. Inf. Model.	2019	DBLP DOI BibTeX RDF
23	Mark A. Watson, Haoyu S. Yu, Art D. Bochevarov	Generation of Tautomers Using Micro-pKa's.	J. Chem. Inf. Model.	2019	DBLP DOI BibTeX RDF
23	Swagata Pahari, Lexuan Sun, Emil Alexov	PKAD: a database of experimentally measured pKa values of ionizable groups in proteins.	Database J. Biol. Databases Curation	2019	DBLP DOI BibTeX RDF
23	Kamel Mansouri, Neal F. Cariello, Alexandru Korotcov, Valery Tkachenko, Christopher M. Grulke, Catherine S. Sprankle, David G. Allen, Warren M. Casey, Nicole C. Kleinstreuer, Antony J. Williams	Open-source QSAR models for pKa prediction using multiple machine learning approaches.	J. Cheminformatics	2019	DBLP DOI BibTeX RDF
23	Rakesh Parida, Santanab Giri	Negative influence of pKa on activation energy barrier: A case study for double proton transfer reaction in inorganic acid dimers.	J. Comput. Chem.	2018	DBLP DOI BibTeX RDF
23	Karel Mena-Ulecia, Fabian Gonzalez-Norambuena, Ariela Vergara Jaque, Horacio Poblete, William Tiznado, Julio Caballero	Study of the affinity between the protein kinase PKA and homoarginine-containing peptides derived from kemptide: Free energy perturbation (FEP) calculations.	J. Comput. Chem.	2018	DBLP DOI BibTeX RDF
23	Philipp Pracht, Rainer Wilcken, Anikó Udvarhelyi, Stephane Rodde, Stefan Grimme	High accuracy quantum-chemistry-based calculation and blind prediction of macroscopic pKa values in the context of the SAMPL6 challenge.	J. Comput. Aided Mol. Des.	2018	DBLP DOI BibTeX RDF
23	Samarjeet Prasad, Jing Huang 0004, Qiao Zeng, Bernard R. Brooks	An explicit-solvent hybrid QM and MM approach for predicting pKa of small molecules in SAMPL6 challenge.	J. Comput. Aided Mol. Des.	2018	DBLP DOI BibTeX RDF
23	Ari Hardianto, Fei Liu 0036, Shoba Ranganathan	Molecular Dynamics Pinpoint the Global Fluorine Effect in Balanoid Binding to PKCε and PKA.	J. Chem. Inf. Model.	2018	DBLP DOI BibTeX RDF
23	Haoyu S. Yu, Mark A. Watson, Art D. Bochevarov	Weighted Averaging Scheme and Local Atomic Descriptor for pKa Prediction Based on Density Functional Theory.	J. Chem. Inf. Model.	2018	DBLP DOI BibTeX RDF
23	Nshunge Musheshe, Miguel J. Lobo, Martina Schmidt, Manuela Zaccolo	Targeting FRET-Based Reporters for cAMP and PKA Activity Using AKAP79.	Sensors	2018	DBLP DOI BibTeX RDF
23	Ity Sharma, George A. Kaminski	Using polarizable POSSIM force field and fuzzy-border continuum solvent model to calculate pKa shifts of protein residues.	J. Comput. Chem.	2017	DBLP DOI BibTeX RDF
23	Piyanat Meekrathok, Predrag Kukic, Jens Erik Nielsen, Wipa Suginta	Investigation of Ionization Pattern of the Adjacent Acidic Residues in the DXDXE Motif of GH-18 Chitinases Using Theoretical pKa Calculations.	J. Chem. Inf. Model.	2017	DBLP DOI BibTeX RDF
23	Zhaoxi Sun, Xiaohui Wang, Jianing Song	Extensive Assessment of Various Computational Methods for Aspartate's pKa Shift.	J. Chem. Inf. Model.	2017	DBLP DOI BibTeX RDF
23	Bilal Habib, Bertrand Cambou, Duane Booher, Christopher Robert Philabaum	Public key exchange scheme that is addressable (PKA).	CNS	2017	DBLP DOI BibTeX RDF
23	Donghai Yu, Ruobing Du, Ji-Chang Xiao	pKa prediction for acidic phosphorus-containing compounds using multiple linear regression with computational descriptors.	J. Comput. Chem.	2016	DBLP DOI BibTeX RDF
23	Annia Galano, Adriana Pérez-González, Romina Castañeda-Arriaga, Leonardo Muñoz-Rugeles, Gabriela Mendoza-Sarmiento, Antonio Romero-Silva, Agustin Ibarra-Escutia, Aida Mariana Rebollar-Zepeda, Jorge Rafael León-Carmona, Manuel Alejandro Hernández-Olivares, Juan Raúl Alvarez-Idaboy	Empirically Fitted Parameters for Calculating pKa Values with Small Deviations from Experiments Using a Simple Computational Strategy.	J. Chem. Inf. Model.	2016	DBLP DOI BibTeX RDF
23	Cate Anstöter, Beth A. Caine, Paul L. A. Popelier	The AIBLHiCoS Method: Predicting Aqueous pKa Values from Gas-Phase Equilibrium Bond Lengths.	J. Chem. Inf. Model.	2016	DBLP DOI BibTeX RDF
23	Ling Dai, Yunliang Zang, Dingchang Zheng, Ling Xia, Yinglan Gong	Role of CaMKII and PKA in Early Afterdepolarization of Human Ventricular Myocardium Cell: A Computational Model Study.	Comput. Math. Methods Medicine	2016	DBLP DOI BibTeX RDF
23	Lin Wang, Min Zhang, Emil Alexov	DelPhiPKa web server: predicting pKa of proteins, RNAs and DNAs.	Bioinform.	2016	DBLP DOI BibTeX RDF
23	Gegham Galstyan, Ernst-Walter Knapp	Computing pKA values of hexa-aqua transition metal complexes.	J. Comput. Chem.	2015	DBLP DOI BibTeX RDF
23	Ilkay Sakalli, Ernst-Walter Knapp	pKA in proteins solving the Poisson-Boltzmann equation with finite elements.	J. Comput. Chem.	2015	DBLP DOI BibTeX RDF
23	Peter Gedeck, Yipin Lu, Suzanne Skolnik, Stephane Rodde, Gavin Dollinger, Weiping Jia, Giuliano Berellini, Riccardo Vianello, Bernard Faller, Franco Lombardo	Benefit of Retraining pKa Models Studied Using Internally Measured Data.	J. Chem. Inf. Model.	2015	DBLP DOI BibTeX RDF
23	Robert Fraczkiewicz, Mario Lobell, Andreas H. Göller, Ursula Krenz, Rolf Schoenneis, Robert D. Clark, Alexander Hillisch	Best of Both Worlds: Combining Pharma Data and State of the Art Modeling Technology To Improve in Silico pKa Prediction.	J. Chem. Inf. Model.	2015	DBLP DOI BibTeX RDF
23	Stanislav Geidl, Radka Svobodová Vareková, Veronika Bendová, Lukás Petrusek, Crina-Maria Ionescu, Zdenek Jurka, Ruben Abagyan, Jaroslav Koca	How Does the Methodology of 3D Structure Preparation Influence the Quality of pKa Prediction?	J. Chem. Inf. Model.	2015	DBLP DOI BibTeX RDF
23	Sergio Pérez-Landero, Santiago Sandoval-Motta, Claudia Martínez-Anaya, Runying Yang, Jorge Folch-Mallol, Luz Martínez, Larissa Ventura, Karina Guillén-Navarro, Maximino Aldana-González, Jorge Nieto-Sotelo	Complex regulation of Hsf1-Skn7 activities by the catalytic subunits of PKA in Saccharomyces cerevisiae: experimental and computational evidences.	BMC Syst. Biol.	2015	DBLP DOI BibTeX RDF
23	Luigi Accardi, Massimo Regoli	On a class of strongly asymmetric PKA algorithms.	J. Math. Cryptol.	2015	DBLP BibTeX RDF
23	Joseph Kunkel	A Systems Approach for Dissecting Integrated Signaling Pathways: TORC1 and Ras/PKA Regulation of Glucose Induced Growth Control in S. cerevisiae.		2015	RDF
23	Anthony Michael Slater	The IUPAC aqueous and non-aqueous experimental pKa data repositories of organic acids and bases.	J. Comput. Aided Mol. Des.	2014	DBLP DOI BibTeX RDF
23	Kuan Pern Tan, Thanh Binh Nguyen 0007, Siddharth Patel, Raghavan Varadarajan, Mallur S. Madhusudhan	Depth: a web server to compute depth, cavity sizes, detect potential small-molecule ligand-binding cavities and predict the pKa of ionizable residues in proteins.	Nucleic Acids Res.	2013	DBLP DOI BibTeX RDF
23	Radka Svobodová Vareková, Stanislav Geidl, Crina-Maria Ionescu, Ondrej Skrehota, Tomás Bouchal, David Sehnal, Ruben Abagyan, Jaroslav Koca	Predicting pKa values from EEM atomic charges.	J. Cheminformatics	2013	DBLP DOI BibTeX RDF
23	Kevin Gonzales, Ömür Kayikçi, David G. Schaeffer, Paul M. Magwene	Modeling mutant phenotypes and oscillatory dynamics in the Saccharomyces cerevisiae cAMP-PKA pathway.	BMC Syst. Biol.	2013	DBLP DOI BibTeX RDF
23	Shuming Zhang	A reliable and efficient first principles-based method for predicting pKa values. 4. organic bases.	J. Comput. Chem.	2012	DBLP DOI BibTeX RDF
23	Ity Sharma, George A. Kaminski	Calculating pKa values for substituted phenols and hydration energies for other compounds with the first-order fuzzy-border continuum solvation model.	J. Comput. Chem.	2012	DBLP DOI BibTeX RDF
23	Grigorios Skolidis, Katja Hansen, Guido Sanguinetti, Matthias Rupp	Multi-task learning for pKa prediction.	J. Comput. Aided Mol. Des.	2012	DBLP DOI BibTeX RDF
23	Daniela Besozzi, Paolo Cazzaniga, Dario Pescini, Giancarlo Mauri, Sonia Colombo, Enzo Martegani	The role of feedback control mechanisms on the establishment of oscillatory regimes in the Ras/cAMP/PKA pathway in S. cerevisiae.	EURASIP J. Bioinform. Syst. Biol.	2012	DBLP DOI BibTeX RDF
23	Rodrigo Freire Oliveira, Myungsook Kim, Kim T. Blackwell	Subcellular Location of PKA Controls Striatal Plasticity: Stochastic Simulations in Spiny Dendrites.	PLoS Comput. Biol.	2012	DBLP DOI BibTeX RDF
23	Jochen Heil, Roland Frach, Stefan M. Kast	Non-continuum solvation using the EC-RISM method applied to predict tautomer ratios, pKa and enantiomeric excess of alkylation reactions.	J. Cheminformatics	2012	DBLP DOI BibTeX RDF
23	Robert Körner, Iurii Sushko, Sergii Novotarskyi, Igor V. Tetko	In silico pKa prediction.	J. Cheminformatics	2012	DBLP DOI BibTeX RDF
23	Radka Svobodová Vareková, Stanislav Geidl, Crina-Maria Ionescu, Ondrej Skrehota, Michal Kudera, David Sehnal, Tomás Bouchal, Ruben Abagyan, Heinrich J. Huber, Jaroslav Koca	Predicting pKa Values of Substituted Phenols from Atomic Charges: Comparison of Different Quantum Mechanical Methods and Charge Distribution Schemes.	J. Chem. Inf. Model.	2011	DBLP DOI BibTeX RDF
23	John C. Shelley, David Calkins, Arron P. Sullivan	Comments on the Article "Evaluation of pKa Estimation Methods on 211 Druglike Compounds".	J. Chem. Inf. Model.	2011	DBLP DOI BibTeX RDF
23	Haiying Yu, Ralph Kühne, Ralf-Uwe Ebert, Gerrit Schüürmann	Prediction of the Dissociation Constant pKa of Organic Acids from Local Molecular Parameters of Their Electronic Ground State.	J. Chem. Inf. Model.	2011	DBLP DOI BibTeX RDF
23	Tingjun Hou, Youyong Li, Wei Wang 0051	Prediction of peptides binding to the PKA RIIα subunit using a hierarchical strategy.	Bioinform.	2011	DBLP DOI BibTeX RDF
23	Ondrej Skrehota, Radka Svobodová Vareková, Stanislav Geidl, Michal Kudera, David Sehnal, Crina-Maria Ionescu, Jaroslav Koca	QSPR designer - a program to design and evaluate QSPR models. Case study on pKa prediction.	J. Cheminformatics	2011	DBLP DOI BibTeX RDF
23	Tim ten Brink, Thomas E. Exner	pKa based protonation states and microspecies for protein-ligand docking.	J. Comput. Aided Mol. Des.	2010	DBLP DOI BibTeX RDF
23	Anup Parikh, Eryong Huang, Christopher Dinh, Blaz Zupan, Adam Kuspa, Devika Subramanian, Gad Shaulsky	New components of the Dictyostelium PKA pathway revealed by Bayesian analysis of expression data.	BMC Bioinform.	2010	DBLP DOI BibTeX RDF
23	John Manchester, Grant Walkup, Olga Rivin, Zhiping You	Evaluation of pKa Estimation Methods on 211 Druglike Compounds.	J. Chem. Inf. Model.	2010	DBLP DOI BibTeX RDF
23	Haiying Yu, Ralph Kühne, Ralf-Uwe Ebert, Gerrit Schüürmann	Comparative Analysis of QSAR Models for Predicting pKa of Organic Oxygen Acids and Nitrogen Bases from Molecular Structure.	J. Chem. Inf. Model.	2010	DBLP DOI BibTeX RDF
23	Tim ten Brink, Thomas E. Exner	A combined combinatorial and pKa-based approach to ligand protonation states.	J. Cheminformatics	2010	DBLP DOI BibTeX RDF
23	Cornelis Matijssen	A comparative study of in silico prediction of pKa.	J. Cheminformatics	2010	DBLP DOI BibTeX RDF
23	Yifan Song, Junjun Mao, Marilyn R. Gunner	MCCE2: Improving protein pKa calculations with extensive side chain rotamer sampling.	J. Comput. Chem.	2009	DBLP DOI BibTeX RDF
23	Chiara Balestrieri, Lilia Alberghina, Marco Vanoni, Ferdinando Chiaradonna	Data recovery and integration from public databases uncovers transformation-specific transcriptional downregulation of cAMP-PKA pathway-encoding genes.	BMC Bioinform.	2009	DBLP DOI BibTeX RDF
23	Chenzhong Liao, Marc C. Nicklaus	Comparison of Nine Programs Predicting pKa Values of Pharmaceutical Substances.	J. Chem. Inf. Model.	2009	DBLP DOI BibTeX RDF
23	Adam C. Lee, Gordon M. Crippen	Predicting pKa.	J. Chem. Inf. Model.	2009	DBLP DOI BibTeX RDF
23	Alex P. Harding, David C. Wedge, Paul L. A. Popelier	pKa Prediction from "Quantum Chemical Topology" Descriptors.	J. Chem. Inf. Model.	2009	DBLP DOI BibTeX RDF
23	Federica Ciocchetta, Adam Duguid, Maria Luisa Guerriero	A compartmental model of the cAMP/PKA/MAPK pathway in Bio-PEPA	MeCBIC	2009	DBLP DOI BibTeX RDF
23	Christopher M. Frenz, Philippe P. Lefebvre	Presence of pKa Perturbations Among Homeodomain Residues Facilitates DNA Binding.	BIOCOMP	2009	DBLP BibTeX RDF
23	A. K. McIver, Carlos Gonzalía, E. Cohen, Carroll C. Morgan	Using probabilistic Kleene algebra pKA for protocol verification.	J. Log. Algebraic Methods Program.	2008	DBLP DOI BibTeX RDF
23	Gernot Kieseritzky, Ernst-Walter Knapp	Improved pKa prediction: Combining empirical and semimicroscopic methods.	J. Comput. Chem.	2008	DBLP DOI BibTeX RDF
23	Adam C. Lee, Jing-yu Yu, Gordon M. Crippen	pKa Prediction of Monoprotic Small Molecules the SMARTS Way.	J. Chem. Inf. Model.	2008	DBLP DOI BibTeX RDF
23	Stephen P. Jelfs, Peter Ertl, Paul Selzer	Estimation of pKa for Druglike Compounds Using Semiempirical and Information-Based Descriptors.	J. Chem. Inf. Model.	2007	DBLP DOI BibTeX RDF