Results 191 to 200 of about 8,218,575 (213)

Advanced machine learning for innovative drug discovery. [PDF]

J Cheminform
Tetko IV, Clevert DA.
europepmc   +1 more source

Going beyond SMILES enumeration for data augmentation in generative drug discovery.

Digit Discov
Brinkmann H, Argante A, Ter Steege H, Grisoni F.   +3 more
europepmc   +1 more source

QSPR prediction of physico-chemical properties for REACH

SAR and QSAR in environmental research (Print), 2013
International audienceFor registration of a chemical, European Union REACH legislation requires information on the relevant physico-chemical properties of the chemical.
John C. Dearden, P. Rotureau, G. Fayet
semanticscholar   +2 more sources

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Relativistic Distance Based and Bond Additive Topological Descriptors of Zeolite RHO Materials

Journal of Molecular Structure, 2021
Topological indices are graph invariants which provide quantitative information on molecular structures and thus they yield quantitative structure activity relationships (QSAR) and quantitative structure property relationships (QSPR) for the prediction ...
M. Arockiaraj, D. Paul, S. Klavžar, J. Clement, S. Tigga, K. Balasubramanian   +5 more
semanticscholar   +1 more source

Deep End-To-End Learning on Molecular Graphs for Physico-Chemical Property Prediction using Graph Neural Networks : 8th - 9th July 2020 ; 3rd International Conference on Machine Learning an AI in (bio)Chemical Engineering

International Conference on Machine Learning, 2020
J. Rittig, A. König, Martin Grohe, Artur M. Schweidtmann, A. Mitsos, M. Dahmen   +5 more
semanticscholar   +1 more source

A novel physico-chemical property based model for studying the effects of mutation on the aggregation of peptides.

Protein Peptide Letters, 2009
V. Mathura, D. Paris, M. Mullan
semanticscholar   +1 more source

QSPR/QSAR models for prediction of the physico-chemical properties and biological activity of polychlorinated diphenyl ethers (PCDEs).

Chemosphere, 2007
Hui-Ying Xu, J. Zou, Gui-Xiang Hu, Wei Wang   +3 more
semanticscholar   +1 more source

Topological models for prediction of physico-chemical, pharmacokinetic and toxicological properties of antihistaminic drugs using decision tree and moving average analysis

Int. J. Comput. Biol. Drug Des., 2009
H. Dureja, Sunil Gupta, A. Madan
semanticscholar   +1 more source

3D-modelling and prediction by WHIM descriptors. Part 9. Chromatographic relative retention time and physico-chemical properties of polychlorinated biphenyls (PCBs)

, 1998
P. Gramatica, N. Navas, R. Todeschini
semanticscholar   +1 more source