Search results for "Octanol/water"

Hits ?▲	Authors	Title	Venue	Year	Link	Author keywords
141	Mohamed Zerara, Jürgen Brickmann, Robert Kretschmer, Thomas E. Exner	Parameterization of an empirical model for the prediction of n -octanol, alkane and cyclohexane/water as well as brain/blood partition coefficients.	J. Comput. Aided Mol. Des.	2009	DBLP DOI BibTeX RDF	Solvation and transfer free energies, Hydrophobic effect, Hydrophobic interaction, Brain/blood barrier, Octanol/water, Alkane/water, Cyclohexane/water, LogP
67	Spencer J. Sabatino, Andrew S. Paluch	Predicting octanol/water partition coefficients using molecular simulation for the SAMPL7 challenge: comparing the use of neat and water saturated 1-octanol.	J. Comput. Aided Mol. Des.	2021	DBLP DOI BibTeX RDF
61	Miroslava Nedyalkova, Sergio Madurga, Marek Tobiszewski, Vasil Simeonov	Calculating the Partition Coefficients of Organic Solvents in Octanol/Water and Octanol/Air.	J. Chem. Inf. Model.	2019	DBLP DOI BibTeX RDF
40	Andrey A. Toropov, Danuta Leszczynska, Jerzy Leszczynski	Predicting water solubility and octanol water partition coefficient for carbon nanotubes based on the chiral vector.	Comput. Biol. Chem.	2007	DBLP DOI BibTeX RDF
34	Yuchen Sun, Tingjun Hou, Xibing He, Viet Hoang Man, Junmei Wang	Development and test of highly accurate endpoint free energy methods. 2: Prediction of logarithm of n-octanol-water partition coefficient (logP) for druglike molecules using MM-PBSA method.	J. Comput. Chem.	2023	DBLP DOI BibTeX RDF
34	David H. Kenney, Randy C. Paffenroth, Michael T. Timko, Andrew R. Teixeira	Dimensionally reduced machine learning model for predicting single component octanol-water partition coefficients.	J. Cheminformatics	2023	DBLP DOI BibTeX RDF
34	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
34	Shujie Fan, Hristo Nedev, Ranjit Vijayan, Bogdan I. Iorga, Oliver Beckstein	Precise force-field-based calculations of octanol-water partition coefficients for the SAMPL7 molecules.	J. Comput. Aided Mol. Des.	2021	DBLP DOI BibTeX RDF
34	Kenneth Lopez, Silvana Pinheiro, William J. Zamora	Multiple linear regression models for predicting the n‑octanol/water partition coefficients in the SAMPL7 blind challenge.	J. Comput. Aided Mol. Des.	2021	DBLP DOI BibTeX RDF
34	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
34	Fabio Falcioni, Jas Kalayan, Richard H. Henchman	Energy-entropy prediction of octanol-water logP of SAMPL7 N-acyl sulfonamide bioisosters.	J. Comput. Aided Mol. Des.	2021	DBLP DOI BibTeX RDF
34	Shujie Fan, Bogdan I. Iorga, Oliver Beckstein	Prediction of octanol-water partition coefficients for the SAMPL6-log P molecules using molecular dynamics simulations with OPLS-AA, AMBER and CHARMM force fields.	J. Comput. Aided Mol. Des.	2020	DBLP DOI BibTeX RDF
34	William J. Zamora, Silvana Pinheiro, Kilian German, Clara Pérez-Ràfols, Carles Curutchet, F. Javier Luque	Prediction of the n-octanol/water partition coefficients in the SAMPL6 blind challenge from MST continuum solvation calculations.	J. Comput. Aided Mol. Des.	2020	DBLP DOI BibTeX RDF
34	Mehtap Isik, Dorothy Levorse, David L. Mobley, Timothy Rhodes, John D. Chodera	Octanol-water partition coefficient measurements for the SAMPL6 blind prediction challenge.	J. Comput. Aided Mol. Des.	2020	DBLP DOI BibTeX RDF
34	Shuzhe Wang, Sereina Riniker	Use of molecular dynamics fingerprints (MDFPs) in SAMPL6 octanol-water log P blind challenge.	J. Comput. Aided Mol. Des.	2020	DBLP DOI BibTeX RDF
34	Nicolas Tielker, Daniel Tomazic, Lukas Eberlein, Stefan Güssregen, Stefan M. Kast	The SAMPL6 challenge on predicting octanol-water partition coefficients from EC-RISM theory.	J. Comput. Aided Mol. Des.	2020	DBLP DOI BibTeX RDF
34	Maximiliano Riquelme, Esteban Vöhringer-Martinez	SAMPL6 Octanol-water partition coefficients from alchemical free energy calculations with MBIS atomic charges.	J. Comput. Aided Mol. Des.	2020	DBLP DOI BibTeX RDF
34	Mehtap Isik, Teresa Danielle Bergazin, Thomas Fox, Andrea Rizzi, John D. Chodera, David L. Mobley	Assessing the accuracy of octanol-water partition coefficient predictions in the SAMPL6 Part II log P Challenge.	J. Comput. Aided Mol. Des.	2020	DBLP DOI BibTeX RDF
34	Evrim Arslan, Basak Koca Findik, Viktorya Aviyente	A blind SAMPL6 challenge: insight into the octanol-water partition coefficients of drug-like molecules via a DFT approach.	J. Comput. Aided Mol. Des.	2020	DBLP DOI BibTeX RDF
34	Jonathan A. Ouimet, Andrew S. Paluch	Predicting octanol/water partition coefficients for the SAMPL6 challenge using the SM12, SM8, and SMD solvation models.	J. Comput. Aided Mol. Des.	2020	DBLP DOI BibTeX RDF
34	Antoine Daina, Olivier Michielin, Vincent Zoete	iLOGP: A Simple, Robust, and Efficient Description of n-Octanol/Water Partition Coefficient for Drug Design Using the GB/SA Approach.	J. Chem. Inf. Model.	2014	DBLP DOI BibTeX RDF
34	Hassan Golmohammadi	Prediction of octanol-water partition coefficients of organic compounds by multiple linear regression, partial least squares, and artificial neural network.	J. Comput. Chem.	2009	DBLP DOI BibTeX RDF
34	Tiejun Cheng, Yuan Zhao, Xun Li, Fu Lin, Yong Xu, Xing-long Zhang, Yan Li 0051, Renxiao Wang, Luhua Lai	Computation of Octanol-Water Partition Coefficients by Guiding an Additive Model with Knowledge.	J. Chem. Inf. Model.	2007	DBLP DOI BibTeX RDF
34	Aleksandr Y. Sedykh, Gilles Klopman	A Structural Analogue Approach to the Prediction of the Octanol-Water Partition Coefficient.	J. Chem. Inf. Model.	2006	DBLP DOI BibTeX RDF
34	Jordi Muñoz-Muriedas, Samantha Perspicace, Nuria Bech, Salvatore Guccione, Modesto Orozco, F. Javier Luque	Hydrophobic Molecular Similarity from MST Fractional Contributions to the Octanol/water Partition Coefficient.	J. Comput. Aided Mol. Des.	2005	DBLP DOI BibTeX RDF
34	Milan Soskic, Dejan Plavsic	Modeling the Octanol-Water Partition Coefficients by an Optimized Molecular Connectivity Index.	J. Chem. Inf. Model.	2005	DBLP DOI BibTeX RDF
34	Maxim Totrov	Accurate and efficient generalized born model based on solvent accessibility: Derivation and application for LogP octanol/water prediction and flexible peptide docking.	J. Comput. Chem.	2004	DBLP DOI BibTeX RDF
34	Carles Curutchet, Albert Salichs, Xavier Barril, Modesto Orozco, Francisco Javier Luque	Transferability of fragmental contributions to the octanol/water partition coefficient: An NDDO-based MST study.	J. Comput. Chem.	2003	DBLP DOI BibTeX RDF
34	Denise Yaffe, Yoram Cohen, Gabriela Espinosa, Alex Arenas, Francesc Giralt	Fuzzy ARTMAP and Back-Propagation Neural Networks Based Quantitative Structure-Property Relationships (QSPRs) for Octanol-Water Partition Coefficient of Organic Compounds.	J. Chem. Inf. Comput. Sci.	2002	DBLP DOI BibTeX RDF
34	David J. Livingstone, Martyn G. Ford, Jarmo J. Huuskonen, David W. Salt	Simultaneous prediction of aqueous solubility and octanol/water partition coefficient based on descriptors derived from molecular structure.	J. Comput. Aided Mol. Des.	2001	DBLP DOI BibTeX RDF
34	Igor V. Tetko, Vsevolod Yu. Tanchuk, Alessandro E. P. Villa	Prediction of n-Octanol/Water Partition Coefficients from PHYSPROP Database Using Artificial Neural Networks and E-State Indices.	J. Chem. Inf. Comput. Sci.	2001	DBLP DOI BibTeX RDF
34	Subhash C. Basak, Brian D. Gute, Gregory D. Grunwald	A Comparative Study of Topological and Geometrical Parameters in Estimating Normal Boiling Point and Octanol/Water Partition Coefficient.	J. Chem. Inf. Comput. Sci.	1996	DBLP DOI BibTeX RDF
34	Vijay K. Gombar, Kurt Enslein	Assessment of n-Octanol/Water Partition Coefficient: When Is the Assessment Reliable?	J. Chem. Inf. Comput. Sci.	1996	DBLP DOI BibTeX RDF
34	Kei Takeuchi, Chiaki Kuroda, Masaru Ishida	Prolog-based functional group perception and calculation of 1-octanol/water partition coefficients using Rekker's fragment method.	J. Chem. Inf. Comput. Sci.	1990	DBLP DOI BibTeX RDF