Prediction of n-Octanol/Water Partition Coefficients from PHYSPROP Database Using Artificial Neural Networks and E-State Indices
By Igor V. Tetko, V. Tanchuk, A. Villa. Journal of chemical information and computer sciences, 2001
381 citations recorded by the source corpus.
Subfields: Analytical Chemistry, Industrial and Manufacturing Engineering, Spectroscopy
View Paper: https://www.semanticscholar.org/paper/c71244f9883472bde5c27c2590f131491bbe8287
How researchers see this paper
The researchers whose trusted networks rank it highest, strongest advocate first. Every researcher gets a different order.
In Analytical Chemistry
- Igor V. Tetko
- Gennadiy Poda
- Antony J. Williams
- Raimund Mannhold
- Claude Ostermann
- Roberto Todeschini
- Matthias Rupp
In Industrial and Manufacturing Engineering
In Spectroscopy
- Igor V. Tetko
- Gennadiy Poda
- Antony J. Williams
- Igor I. Baskin
- Raimund Mannhold
- Claude Ostermann
- Andreas Bender
- Valery Tkachenko
Citations in the corpus
- Can we estimate the accuracy of ADME-Tox predictions? (2006, methodology): “ALOGPS program [ 22 ,51], we have shown that molecules with R>0.8 and R 22 ,32].”
- Calculation of molecular lipophilicity: state of the art and comparison of methods on more than 96000 compounds (2009, methodology): “3, MARCH 2009 their and several other methods as a function of the number of nonhydrogen atoms in the molecules, that is, their size and complexity.(145) Recently, the program was also used to predict log P of platinum complexes.”
- Online chemical modeling environment (OCHEM): web platform for data storage, model development and publishing of chemical information (2011, background): “ALOGPS descriptors (2D) predict logP [54] and the aqueous solubility [55] of chemicals.”