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 |
|