4.4 Article

ADMET Predictability at Boehringer Ingelheim: State-of-the-Art, and Do Bigger Datasets or Algorithms Make a Difference?

相关参考文献

注意:仅列出部分参考文献,下载原文获取全部文献信息。
Review Biochemical Research Methods

Validation strategies for target prediction methods

Neann Mathai et al.

BRIEFINGS IN BIOINFORMATICS (2020)

Article Biochemistry & Molecular Biology

Modeling Physico-Chemical ADMET Endpoints with Multitask Graph Convolutional Networks

Floriane Montanari et al.

MOLECULES (2020)

Article Biochemical Research Methods

SciPy 1.0: fundamental algorithms for scientific computing in Python

Pauli Virtanen et al.

NATURE METHODS (2020)

Review Pharmacology & Pharmacy

Bayer's in silico ADMET platform: a journey of machine learning over the past two decades

Andreas H. Goeller et al.

DRUG DISCOVERY TODAY (2020)

Article Chemistry, Medicinal

Combining Machine Learning and Molecular Dynamics to Predict P-Glycoprotein Substrates

Carmen Esposito et al.

JOURNAL OF CHEMICAL INFORMATION AND MODELING (2020)

Article Pharmacology & Pharmacy

Improvement of Prediction Performance With Conjoint Molecular Fingerprint in Deep Learning

Liangxu Xie et al.

FRONTIERS IN PHARMACOLOGY (2020)

Article Chemistry, Medicinal

Deep learning approaches in predicting ADMET properties

Elena L. Caceres et al.

FUTURE MEDICINAL CHEMISTRY (2020)

Review Chemistry, Medicinal

Strategies for the development of highly selective cytochrome P450 inhibitors: Several CYP targets in current research

Liyu Zhao et al.

BIOORGANIC & MEDICINAL CHEMISTRY LETTERS (2019)

Review Chemistry, Multidisciplinary

Concepts of Artificial Intelligence for Computer-Assisted Drug Discovery

Xin Yang et al.

CHEMICAL REVIEWS (2019)

Article Biochemistry & Molecular Biology

Chemi-Net: A Molecular Graph Convolutional Network for Accurate Drug Property Prediction

Ke Liu et al.

INTERNATIONAL JOURNAL OF MOLECULAR SCIENCES (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 Chemistry, Medicinal

Exploring Tunable Hyperparameters for Deep Neural Networks with Industrial ADME Data Sets

Yadi Zhou et al.

JOURNAL OF CHEMICAL INFORMATION AND MODELING (2019)

Article Chemistry, Medicinal

Classifiers and their Metrics Quantified

J. B. Brown

MOLECULAR INFORMATICS (2018)

Article Biochemistry & Molecular Biology

In silico ADME-Tox modeling: progress and prospects

Saeed Alqahtani

EXPERT OPINION ON DRUG METABOLISM & TOXICOLOGY (2017)

Review Pharmacology & Pharmacy

The application of principal component analysis to drug discovery and biomedical data

Alessandro Giuliani

DRUG DISCOVERY TODAY (2017)

Review Biochemistry & Molecular Biology

Mechanistic diversity in ATP-binding cassette (ABC) transporters

Kaspar P. Locher

NATURE STRUCTURAL & MOLECULAR BIOLOGY (2016)

Review Biochemistry & Molecular Biology

Mechanistic diversity in ATP-binding cassette (ABC) transporters

Kaspar P. Locher

NATURE STRUCTURAL & MOLECULAR BIOLOGY (2016)

Article Biotechnology & Applied Microbiology

Predicting drug metabolism: experiment and/or computation?

Johannes Kirchmair et al.

NATURE REVIEWS DRUG DISCOVERY (2015)

Article Biochemistry & Molecular Biology

PUG-SOAP and PUG-REST: web services for programmatic access to chemical information in PubChem

Sunghwan Kim et al.

NUCLEIC ACIDS RESEARCH (2015)

Article Biochemistry & Molecular Biology

ChEMBL web services: streamlining access to drug discovery data and utilities

Mark Davies et al.

NUCLEIC ACIDS RESEARCH (2015)

Article Chemistry, Medicinal

QSAR Modeling: Where Have You Been? Where Are You Going To?

Artem Cherkasov et al.

JOURNAL OF MEDICINAL CHEMISTRY (2014)

Article Chemistry, Medicinal

Time-Split Cross-Validation as a Method for Estimating the Goodness of Prospective Prediction

Robert P. Sheridan

JOURNAL OF CHEMICAL INFORMATION AND MODELING (2013)

Review Pharmacology & Pharmacy

Principles of early drug discovery

J. P. Hughes et al.

BRITISH JOURNAL OF PHARMACOLOGY (2011)

Article Chemistry, Medicinal

Extending pK(a) prediction accuracy: High-throughput pK(a) measurements to understand pK(a) modulation of new chemical series

Francesca Milletti et al.

EUROPEAN JOURNAL OF MEDICINAL CHEMISTRY (2010)

Article Chemistry, Medicinal

Extended-Connectivity Fingerprints

David Rogers et al.

JOURNAL OF CHEMICAL INFORMATION AND MODELING (2010)

Review Pharmacology & Pharmacy

Population-Based Mechanistic Prediction of Oral Drug Absorption

Masoud Jamei et al.

AAPS JOURNAL (2009)

Article Computer Science, Information Systems

A systematic analysis of performance measures for classification tasks

Marina Sokolova et al.

INFORMATION PROCESSING & MANAGEMENT (2009)

Article Computer Science, Artificial Intelligence

Extremely randomized trees

P Geurts et al.

MACHINE LEARNING (2006)

Article Chemistry, Medicinal

Prediction of cytochrome p450 3A4, 2D6, and 2C9 inhibitors and substrates by using support vector machines

CW Yap et al.

JOURNAL OF CHEMICAL INFORMATION AND MODELING (2005)

Review Computer Science, Theory & Methods

A tutorial on support vector regression

AJ Smola et al.

STATISTICS AND COMPUTING (2004)

Article Biology

Comparing two K-category assignments by a K-category correlation coefficient

J Gorodkin

COMPUTATIONAL BIOLOGY AND CHEMISTRY (2004)

Review Pharmacology & Pharmacy

ADME-Tox in drug discovery: integration of experimental and computational technologies

HS Yu et al.

DRUG DISCOVERY TODAY (2003)

Article Chemistry, Multidisciplinary

Random forest: A classification and regression tool for compound classification and QSAR modeling

V Svetnik et al.

JOURNAL OF CHEMICAL INFORMATION AND COMPUTER SCIENCES (2003)

Article Statistics & Probability

Greedy function approximation: A gradient boosting machine

JH Friedman

ANNALS OF STATISTICS (2001)