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。Advances and Challenges in Computational Target Prediction
Dominique Sydow et al.
JOURNAL OF CHEMICAL INFORMATION AND MODELING (2019)
Deep Learning Based Analysis of Histopathological Images of Breast Cancer
Juanying Xie et al.
FRONTIERS IN GENETICS (2019)
Exploiting machine learning for end-to-end drug discovery and development
Sean Ekins et al.
NATURE MATERIALS (2019)
Applications of machine learning in drug discovery and development
Jessica Vamathevan et al.
NATURE REVIEWS DRUG DISCOVERY (2019)
Artificial intelligence facilitates drug design in the big data era
Liangliang Wang et al.
CHEMOMETRICS AND INTELLIGENT LABORATORY SYSTEMS (2019)
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)
Exploring Tunable Hyperparameters for Deep Neural Networks with Industrial ADME Data Sets
Yadi Zhou et al.
JOURNAL OF CHEMICAL INFORMATION AND MODELING (2019)
PubChem 2019 update: improved access to chemical data
Sunghwan Kim et al.
NUCLEIC ACIDS RESEARCH (2019)
Large scale comparison of QSAR and conformal prediction methods and their applications in drug discovery
Nicolas Bosc et al.
JOURNAL OF CHEMINFORMATICS (2019)
SMURFF: a High-Performance Framework for Matrix Factorization
Tom Vander Aa et al.
2019 IEEE INTERNATIONAL CONFERENCE ON ARTIFICIAL INTELLIGENCE CIRCUITS AND SYSTEMS (AICAS 2019) (2019)
The rise of deep learning in drug discovery
Hongming Chen et al.
DRUG DISCOVERY TODAY (2018)
Large-scale comparison of machine learning methods for drug target prediction on ChEMBL
Andreas Mayr et al.
CHEMICAL SCIENCE (2018)
HyperLoom: A Platform for Defining and Executing Scientific Pipelines in Distributed Environments
Vojtech Cima et al.
PARMA-DITAM 2018: 9TH WORKSHOP ON PARALLEL PROGRAMMING AND RUNTIME MANAGEMENT TECHNIQUES FOR MANY-CORE ARCHITECTURES AND 7TH WORKSHOP ON DESIGN TOOLS AND ARCHITECTURES FOR MULTICORE EMBEDDED COMPUTING PLATFORMS (2018)
Computational chemistry at Janssen
Herman van Vlijmen et al.
JOURNAL OF COMPUTER-AIDED MOLECULAR DESIGN (2017)
The ChEMBL database in 2017
Anna Gaulton et al.
NUCLEIC ACIDS RESEARCH (2017)
Demystifying Multitask Deep Neural Networks for Quantitative Structure-Activity Relationships
Yuting Xu et al.
JOURNAL OF CHEMICAL INFORMATION AND MODELING (2017)
Is Multitask Deep Learning Practical for Pharma?
Bharath Ramsundar et al.
JOURNAL OF CHEMICAL INFORMATION AND MODELING (2017)
The Chemistry Development Kit (CDK) v2.0: atom typing, depiction, molecular formulas, and substructure searching
Egon L. Willighagen et al.
JOURNAL OF CHEMINFORMATICS (2017)
ExCAPE-DB: an integrated large scale dataset facilitating Big Data analysis in chemogenomics
Jiangming Sun et al.
JOURNAL OF CHEMINFORMATICS (2017)
The Next Era: Deep Learning in Pharmaceutical Research
Sean Ekins
PHARMACEUTICAL RESEARCH (2016)
DeepTox: Toxicity Prediction using Deep Learning
Andreas Mayr et al.
FRONTIERS IN ENVIRONMENTAL SCIENCE (2016)
Machine-learning approaches in drug discovery: methods and applications
Antonio Lavecchia
DRUG DISCOVERY TODAY (2015)
Deep Neural Nets as a Method for Quantitative Structure-Activity Relationships
Junshui Ma et al.
JOURNAL OF CHEMICAL INFORMATION AND MODELING (2015)
Target prediction utilising negative bioactivity data covering large chemical space
Lewis H. Mervin et al.
JOURNAL OF CHEMINFORMATICS (2015)
Reliable estimation of prediction errors for QSAR models under model uncertainty using double cross-validation
Desiree Baumann et al.
JOURNAL OF CHEMINFORMATICS (2014)
In Silico Target Predictions: Defining a Benchmarking Data Set and Comparison of Performance of the Multiclass Naive Bayes and Parzen-Rosenblatt Window
Alexios Koutsoukas et al.
JOURNAL OF CHEMICAL INFORMATION AND MODELING (2013)
Ambit-Tautomer: An Open Source Tool for Tautomer Generation
Nikolay T. Kochev et al.
MOLECULAR INFORMATICS (2013)
Comparability of Mixed IC50 Data - A Statistical Analysis
Tuomo Kalliokoski et al.
PLOS ONE (2013)
Target Prediction for an Open Access Set of Compounds Active against Mycobacterium tuberculosis
Francisco Martinez-Jimenez et al.
PLOS COMPUTATIONAL BIOLOGY (2013)
From in silico target prediction to multi-target drug design: Current databases, methods and applications
Alexios Koutsoukas et al.
JOURNAL OF PROTEOMICS (2011)
Extended-Connectivity Fingerprints
David Rogers et al.
JOURNAL OF CHEMICAL INFORMATION AND MODELING (2010)
Inter-Coder Agreement for Computational Linguistics
Ron Artstein et al.
COMPUTATIONAL LINGUISTICS (2008)
Molecular similarity: a key technique in molecular informatics
A Bender et al.
ORGANIC & BIOMOLECULAR CHEMISTRY (2004)
UniProt: the Universal Protein knowledgebase
R Apweiler et al.
NUCLEIC ACIDS RESEARCH (2004)
分享论文
