4.8 Article

Out-of-the-box deep learning prediction of pharmaceutical properties by broadly learned knowledge-based molecular representations

Related references

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

Pushing the Boundaries of Molecular Representation for Drug Discovery with the Graph Attention Mechanism

Zhaoping Xiong et al.

JOURNAL OF MEDICINAL CHEMISTRY (2020)

Article Chemistry, Multidisciplinary

Visualization of very large high-dimensional data sets as minimum spanning trees

Daniel Probst et al.

JOURNAL OF CHEMINFORMATICS (2020)

Article Chemistry, Multidisciplinary

Transformer-CNN: Swiss knife for QSAR modeling and interpretation

Pavel Karpov et al.

JOURNAL OF CHEMINFORMATICS (2020)

Article Multidisciplinary Sciences

Representation of molecular structures with persistent homology for machine learning applications in chemistry

Jacob Townsend et al.

NATURE COMMUNICATIONS (2020)

Article Chemistry, Multidisciplinary

One molecular fingerprint to rule them all: drugs, biomolecules, and the metabolome

Alice Capecchi et al.

JOURNAL OF CHEMINFORMATICS (2020)

Review Biochemical Research Methods

Graph convolutional networks for computational drug development and discovery

Mengying Sun et al.

BRIEFINGS IN BIOINFORMATICS (2020)

Article Chemistry, Medicinal

Analyzing Learned Molecular Representations for Property Prediction

Kevin Yang et al.

JOURNAL OF CHEMICAL INFORMATION AND MODELING (2019)

Article Multidisciplinary Sciences

On the origin of the extremely different solubilities of polyethers in water

Bernd Ensing et al.

NATURE COMMUNICATIONS (2019)

Article Biotechnology & Applied Microbiology

Deep learning enables rapid identification of potent DDR1 kinase inhibitors

Alex Zhavoronkov et al.

NATURE BIOTECHNOLOGY (2019)

Article Chemistry, Multidisciplinary

Dataset's chemical diversity limits the generalizability of machine learning predictions

Marta Glavatskikh et al.

JOURNAL OF CHEMINFORMATICS (2019)

Article Chemistry, Medicinal

Predictive Multitask Deep Neural Network Models for ADME-Tox Properties: Learning from Large Data Sets

Jan Wenzel et al.

JOURNAL OF CHEMICAL INFORMATION AND MODELING (2019)

Article Biotechnology & Applied Microbiology

Dimensionality reduction for visualizing single-cell data using UMAP

Etienne Becht et al.

NATURE BIOTECHNOLOGY (2019)

Article Biochemistry & Molecular Biology

PubChem 2019 update: improved access to chemical data

Sunghwan Kim et al.

NUCLEIC ACIDS RESEARCH (2019)

Article Medicine, Research & Experimental

Prediction of Human Cytochrome P450 Inhibition Using a Multitask Deep Autoencoder Neural Network

Xiang Li et al.

MOLECULAR PHARMACEUTICS (2018)

Article Chemistry, Multidisciplinary

MoleculeNet: a benchmark for molecular machine learning

Zhenqin Wu et al.

CHEMICAL SCIENCE (2018)

Article Chemistry, Multidisciplinary

Mordred: a molecular descriptor calculator

Hirotomo Moriwaki et al.

JOURNAL OF CHEMINFORMATICS (2018)

Article Multidisciplinary Sciences

Deep reinforcement learning for de novo drug design

Mariya Popova et al.

SCIENCE ADVANCES (2018)

Article Chemistry, Multidisciplinary

A probabilistic molecular fingerprint for big data settings

Daniel Probst et al.

JOURNAL OF CHEMINFORMATICS (2018)

Article Chemistry, Multidisciplinary

Database fingerprint (DFP): an approach to represent molecular databases

Eli Fernandez-de Gortari et al.

JOURNAL OF CHEMINFORMATICS (2017)

Article Chemistry, Multidisciplinary

Low Data Drug Discovery with One-Shot Learning

Han Altae-Tran et al.

ACS CENTRAL SCIENCE (2017)

Article Chemistry, Multidisciplinary

Robust optimization of SVM hyperparameters in the classification of bioactive compounds

Wojciech M. Czarnecki et al.

JOURNAL OF CHEMINFORMATICS (2015)

Article Chemistry, Multidisciplinary

Why is Tanimoto index an appropriate choice for fingerprint-based similarity calculations?

David Bajusz et al.

JOURNAL OF CHEMINFORMATICS (2015)

Article Biochemistry & Molecular Biology

The ChEMBL bioactivity database: an update

A. Patricia Bento et al.

NUCLEIC ACIDS RESEARCH (2014)

Review Computer Science, Artificial Intelligence

Representation Learning: A Review and New Perspectives

Yoshua Bengio et al.

IEEE TRANSACTIONS ON PATTERN ANALYSIS AND MACHINE INTELLIGENCE (2013)

Article Chemistry, Multidisciplinary

The influence of the inactives subset generation on the performance of machine learning methods

Sabina Smusz et al.

JOURNAL OF CHEMINFORMATICS (2013)

Article Chemistry, Multidisciplinary

Quantifying the chemical beauty of drugs

G. Richard Bickerton et al.

NATURE CHEMISTRY (2012)

Article Multidisciplinary Sciences

Quantifying structure and performance diversity for sets of small molecules comprising small-molecule screening collections

Paul A. Clemons et al.

PROCEEDINGS OF THE NATIONAL ACADEMY OF SCIENCES OF THE UNITED STATES OF AMERICA (2011)

Article Chemistry, Multidisciplinary

Open Babel: An open chemical toolbox

Noel M. O'Boyle et al.

JOURNAL OF CHEMINFORMATICS (2011)

Article Chemistry, Medicinal

Fragment-based discovery and optimization of BACE1 inhibitors

James Madden et al.

BIOORGANIC & MEDICINAL CHEMISTRY LETTERS (2010)

Article Chemistry, Medicinal

Combining Machine Learning and Pharmacophore-Based Interaction Fingerprint for in Silico Screening

Tomohiro Sato et al.

JOURNAL OF CHEMICAL INFORMATION AND MODELING (2010)

Article Chemistry, Medicinal

Comprehensive Comparison of Ligand-Based Virtual Screening Tools Against the DUD Data set Reveals Limitations of Current 3D Methods

Vishwesh Venkatraman et al.

JOURNAL OF CHEMICAL INFORMATION AND MODELING (2010)

Article Chemistry, Medicinal

Combining pharmacophore fingerprints and PLS-discriminant analysis for virtual screening and SAR elucidation

Sune Askjaer et al.

JOURNAL OF CHEMICAL INFORMATION AND MODELING (2008)

Article Chemistry, Medicinal

QSAR - How good is it in practice? Comparison of descriptor sets on an unbiased cross section of corporate data sets

Peter Gedeck et al.

JOURNAL OF CHEMICAL INFORMATION AND MODELING (2006)

Article Biotechnology & Applied Microbiology

Global mapping of pharmacological space

Gaia V. Paolini et al.

NATURE BIOTECHNOLOGY (2006)

Article Chemistry, Medicinal

ErG: 2D pharmacophore descriptions for scaffold hopping

N Stiefl et al.

JOURNAL OF CHEMICAL INFORMATION AND MODELING (2006)

Article Chemistry, Medicinal

Anatomy of fingerprint search calculations on structurally diverse sets of active compounds

JW Godden et al.

JOURNAL OF CHEMICAL INFORMATION AND MODELING (2005)

Article Chemistry, Multidisciplinary

Estimation of aqueous solubility of chemical compounds using E-state indices

IV Tetko et al.

JOURNAL OF CHEMICAL INFORMATION AND COMPUTER SCIENCES (2001)

Article Chemistry, Medicinal

Prediction of aqueous solubility for a diverse set of organic compounds based on atom-type electrotopological state indices

J Huuskonen et al.

EUROPEAN JOURNAL OF MEDICINAL CHEMISTRY (2000)

Article Chemistry, Multidisciplinary

Estimation of aqueous solubility for a diverse set of organic compounds based on molecular topology

J Huuskonen

JOURNAL OF CHEMICAL INFORMATION AND COMPUTER SCIENCES (2000)