4.7 Article

MolGpka: A Web Server for Small Molecule pKa Prediction Using a Graph-Convolutional Neural Network

Related references

Note: Only part of the references are listed.
Article Chemistry, Multidisciplinary

Building attention and edge message passing neural networks for bioactivity and physical-chemical property prediction

Michael Withnall et al.

JOURNAL OF CHEMINFORMATICS (2020)

Article Chemistry, Medicinal

Predicting pKa Using a Combination of Semi-Empirical Quantum Mechanics and Radial Basis Function Methods

Peter Hunt et al.

JOURNAL OF CHEMICAL INFORMATION AND MODELING (2020)

Article Chemistry, Medicinal

Deep Generative Models for 3D Linker Design

Fergus Imrie et al.

JOURNAL OF CHEMICAL INFORMATION AND MODELING (2020)

Article Biochemical Research Methods

The message passing neural networks for chemical property prediction on SMILES

Jeonghee Jo et al.

METHODS (2020)

Article Chemistry, Multidisciplinary

Dimorphite-DL: an open-source program for enumerating the ionization states of drug-like small molecules

Patrick J. Ropp et al.

JOURNAL OF CHEMINFORMATICS (2019)

Review Chemistry, Medicinal

Deep Learning in Chemistry

Adam C. Mater et al.

JOURNAL OF CHEMICAL INFORMATION AND MODELING (2019)

Article Chemistry, Medicinal

Predicting Drug-Target Interaction Using a Novel Graph Neural Network with 3D Structure-Embedded Graph Representation

Jaechang Lim et al.

JOURNAL OF CHEMICAL INFORMATION AND MODELING (2019)

Article Chemistry, Multidisciplinary

Open-source QSAR models for pKa prediction using multiple machine learning approaches

Kamel Mansouri et al.

JOURNAL OF CHEMINFORMATICS (2019)

Article Chemistry, Medicinal

Graph Convolutional Neural Networks for Predicting Drug-Target Interactions

Wen Torng et al.

JOURNAL OF CHEMICAL INFORMATION AND MODELING (2019)

Article Chemistry, Medicinal

Prediction of pKa Using Machine Learning Methods with Rooted Topological Torsion Fingerprints: Application to Aliphatic Amines

Yipin Lu et al.

JOURNAL OF CHEMICAL INFORMATION AND MODELING (2019)

Article Chemistry, Multidisciplinary

A graph-convolutional neural network model for the prediction of chemical reactivity

Connor W. Coley et al.

CHEMICAL SCIENCE (2019)

Article Biochemical Research Methods

eMolTox: prediction of molecular toxicity with confidence

Changge Ji et al.

BIOINFORMATICS (2018)

Article Chemistry, Medicinal

Weighted Averaging Scheme and Local Atomic Descriptor for pKa Prediction Based on Density Functional Theory

Haoyu S. Yu et al.

JOURNAL OF CHEMICAL INFORMATION AND MODELING (2018)

Article Chemistry, Medicinal

mmpdb: An Open-Source Matched Molecular Pair Platform for Large Multiproperty Data Sets

Andrew Dalke et al.

JOURNAL OF CHEMICAL INFORMATION AND MODELING (2018)

Article Chemistry, Medicinal

Fluorine and Fluorinated Motifs in the Design and Application of Bioisosteres for Drug Design

Nicholas A. Meanwell

JOURNAL OF MEDICINAL CHEMISTRY (2018)

Article Biochemistry & Molecular Biology

Absolute and relative pKa predictions via a DFT approach applied to the SAMPL6 blind challenge

Qiao Zeng et al.

JOURNAL OF COMPUTER-AIDED MOLECULAR DESIGN (2018)

Article Biochemistry & Molecular Biology

High accuracy quantum-chemistry-based calculation and blind prediction of macroscopic pKa values in the context of the SAMPL6 challenge

Philipp Pracht et al.

JOURNAL OF COMPUTER-AIDED MOLECULAR DESIGN (2018)

Article Biochemistry & Molecular Biology

SAMPL6: calculation of macroscopic pKa values from ab initio quantum mechanical free energies

Edithe Selwa et al.

JOURNAL OF COMPUTER-AIDED MOLECULAR DESIGN (2018)

Article Biochemistry & Molecular Biology

SAMPL6 challenge results from pKa predictions based on a general Gaussian process model

Caitlin C. Bannan et al.

JOURNAL OF COMPUTER-AIDED MOLECULAR DESIGN (2018)

Article Chemistry, Multidisciplinary

PotentialNet for Molecular Property Prediction

Evan N. Feinberg et al.

ACS CENTRAL SCIENCE (2018)

Article Chemistry, Medicinal

Convolutional Embedding of Attributed Molecular Graphs for Physical Property Prediction

Connor W. Coley et al.

JOURNAL OF CHEMICAL INFORMATION AND MODELING (2017)

Article Chemistry, Medicinal

Best of Both Worlds: Combining Pharma Data and State of the Art Modeling Technology To Improve in Silico pKa Prediction

Robert Fraczkiewicz et al.

JOURNAL OF CHEMICAL INFORMATION AND MODELING (2015)

Article Chemistry, Medicinal

admetSAR: A Comprehensive Source and Free Tool for Assessment of Chemical ADMET Properties

Feixiong Cheng et al.

JOURNAL OF CHEMICAL INFORMATION AND MODELING (2012)

Article Biochemistry & Molecular Biology

ChEMBL: a large-scale bioactivity database for drug discovery

Anna Gaulton et al.

NUCLEIC ACIDS RESEARCH (2012)

Article Chemistry, Medicinal

Comparative Analysis of QSAR Models for Predicting pKa of Organic Oxygen Acids and Nitrogen Bases from Molecular Structure

Haiying Yu et al.

JOURNAL OF CHEMICAL INFORMATION AND MODELING (2010)

Article Chemistry, Medicinal

Extended-Connectivity Fingerprints

David Rogers et al.

JOURNAL OF CHEMICAL INFORMATION AND MODELING (2010)

Review Chemistry, Medicinal

Generation of a set of simple, interpretable ADMET rules of thumb

M. Paul Gleeson

JOURNAL OF MEDICINAL CHEMISTRY (2008)

Article Biochemistry & Molecular Biology

Epik:: a software program for pK a prediction and protonation state generation for drug-like molecules

John C. Shelley et al.

JOURNAL OF COMPUTER-AIDED MOLECULAR DESIGN (2007)