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。Application of Generative Autoencoder in De Novo Molecular Design
Thomas Blaschke et al.
MOLECULAR INFORMATICS (2018)
Generating Focused Molecule Libraries for Drug Discovery with Recurrent Neural Networks
Marwin H. S. Segler et al.
ACS CENTRAL SCIENCE (2018)
The rise of deep learning in drug discovery
Hongming Chen et al.
DRUG DISCOVERY TODAY (2018)
Frechet ChemNet Distance: A Metric for Generative Models for Molecules in Drug Discovery
Kristina Preuer et al.
JOURNAL OF CHEMICAL INFORMATION AND MODELING (2018)
Virtual Exploration of the Ring Systems Chemical Universe
Ricardo Visini et al.
JOURNAL OF CHEMICAL INFORMATION AND MODELING (2017)
Molecular de-novo design through deep reinforcement learning
Marcus Olivecrona et al.
JOURNAL OF CHEMINFORMATICS (2017)
PubChem Substance and Compound databases
Sunghwan Kim et al.
NUCLEIC ACIDS RESEARCH (2016)
Apache Spark: A Unified Engine for Big Data Processing
Matei Zaharia et al.
COMMUNICATIONS OF THE ACM (2016)
Mastering the game of Go with deep neural networks and tree search
David Silver et al.
NATURE (2016)
The Chemical Space Project
Jean-Louis Reymond
ACCOUNTS OF CHEMICAL RESEARCH (2015)
Deep learning in neural networks: An overview
Juergen Schmidhuber
NEURAL NETWORKS (2015)
Learning Deep Generative Models
Ruslan Salakhutdinov
ANNUAL REVIEW OF STATISTICS AND ITS APPLICATION, VOL 2 (2015)
Enumeration of 166 Billion Organic Small Molecules in the Chemical Universe Database GDB-17
Lars Ruddigkeit et al.
JOURNAL OF CHEMICAL INFORMATION AND MODELING (2012)
ZINC: A Free Tool to Discover Chemistry for Biology
John J. Irwin et al.
JOURNAL OF CHEMICAL INFORMATION AND MODELING (2012)
ChEMBL: a large-scale bioactivity database for drug discovery
Anna Gaulton et al.
NUCLEIC ACIDS RESEARCH (2012)
DOGS: Reaction-Driven de novo Design of Bioactive Compounds
Markus Hartenfeller et al.
PLOS COMPUTATIONAL BIOLOGY (2012)
Visualisation and subsets of the chemical universe database GDB-13 for virtual screening
Lorenz C. Blum et al.
JOURNAL OF COMPUTER-AIDED MOLECULAR DESIGN (2011)
Classification of Organic Molecules by Molecular Quantum Numbers
Kong T. Nguyen et al.
CHEMMEDCHEM (2009)
970 Million Druglike Small Molecules for Virtual Screening in the Chemical Universe Database GDB-13
Lorenz C. Blum et al.
JOURNAL OF THE AMERICAN CHEMICAL SOCIETY (2009)
Virtual exploration of the chemical universe up to 11 atoms of C, N, O, F: Assembly of 26.4 million structures (110.9 million stereoisomers) and analysis for new ring systems, stereochemistry, physicochemical properties, compound classes, and drug discovery
Tobias Fink et al.
JOURNAL OF CHEMICAL INFORMATION AND MODELING (2007)
Cheminformatics analysis of organic substituents: identification of the most common substituents, calculation of substituent properties, and automatic identification of drug-like bioisosteric groups
P Ertl
JOURNAL OF CHEMICAL INFORMATION AND COMPUTER SCIENCES (2003)