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Estimation of Acid Dissociation Constants Using Graph Kernels

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Estimation of Acid Dissociation Constants Using Graph Kernels (English)

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Matthias Rupp

1

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Igor V. Tetko

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Igor V. Tetko

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3

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author name string

Robert Körner

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2

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publication date

11 October 2010

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published in

Molecular Informatics

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volume

29

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issue

10

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page(s)

731-740

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https://api.crossref.org/works/10.1002%2FMINF.201000072

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21 January 2018

Calculating pKa values in enzyme active sites

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Lipophilicity Profiles: Theory and Measurement

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Uncouplers of oxidative phosphorylation

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pK a Prediction for Organic Acids and Bases

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Theoretical property predictions

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The Effect of Structure upon the Reactions of Organic Compounds. Benzene Derivatives

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Simple Quantum Chemical Parameters as an Alternative to the Hammett Sigma Constants in QSAR Studies

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Estimation of pKa for druglike compounds using semiempirical and information-based descriptors.

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High-throughput pKa screening and prediction amenable for ADME profiling

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Benchmarking and validating algorithms that estimate pK(a) values of drugs based on their molecular structures.

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Evaluation of pKa estimation methods on 211 druglike compounds.

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Kernel approach to molecular similarity based on iterative graph similarity.

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From machine learning to natural product derivatives that selectively activate transcription factor PPARgamma

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The generalized LASSO.

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Graph Kernels for Molecular Similarity

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COCI

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8 April 2023

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10.1002/MINF.201000072

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PubMed publication ID

27464016

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(Q56916354)

Estimation of Acid Dissociation Constants Using Graph Kernels

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