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。Generative Recurrent Networks for De Novo Drug Design
Anvita Gupta et al.
MOLECULAR INFORMATICS (2018)
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)
Reinforced Adversarial Neural Computer for de Novo Molecular Design
Evgeny Putin et al.
JOURNAL OF CHEMICAL INFORMATION AND MODELING (2018)
De Novo Design of Bioactive Small Molecules by Artificial Intelligence
Daniel Merk et al.
MOLECULAR INFORMATICS (2018)
Adversarial Threshold Neural Computer for Molecular de Novo Design
Evgeny Putin et al.
MOLECULAR PHARMACEUTICS (2018)
Automatic Chemical Design Using a Data-Driven Continuous Representation of Molecules
Rafael Gomez-Bombarelli et al.
ACS CENTRAL SCIENCE (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)
Entangled Conditional Adversarial Autoencoder for de Novo Drug Discovery
Daniil Polykovskiy et al.
MOLECULAR PHARMACEUTICS (2018)
Planning chemical syntheses with deep neural networks and symbolic AI
Marwin H. S. Segler et al.
NATURE (2018)
Multi-objective de novo drug design with conditional graph generative model
Yibo Li et al.
JOURNAL OF CHEMINFORMATICS (2018)
Deep reinforcement learning for de novo drug design
Mariya Popova et al.
SCIENCE ADVANCES (2018)
GraphVAE: Towards Generation of Small Graphs Using Variational Autoencoders
Martin Simonovsky et al.
ARTIFICIAL NEURAL NETWORKS AND MACHINE LEARNING - ICANN 2018, PT I (2018)
Machine Learning Consensus Scoring Improves Performance Across Targets in Structure-Based Virtual Screening
Spencer S. Ericksen et al.
JOURNAL OF CHEMICAL INFORMATION AND MODELING (2017)
Protein-Ligand Scoring with Convolutional Neural Networks
Matthew Ragoza et al.
JOURNAL OF CHEMICAL INFORMATION AND MODELING (2017)
druGAN: An Advanced Generative Adversarial Autoencoder Model for de Novo Generation of New Molecules with Desired Molecular Properties in Silico
Artur Kadurin et al.
MOLECULAR PHARMACEUTICS (2017)
ChemTS: an efficient python library for de novo molecular generation
Xiufeng Yang et al.
SCIENCE AND TECHNOLOGY OF ADVANCED MATERIALS (2017)
Molecular de-novo design through deep reinforcement learning
Marcus Olivecrona et al.
JOURNAL OF CHEMINFORMATICS (2017)
Image-to-Image Translation with Conditional Adversarial Networks
Phillip Isola et al.
30TH IEEE CONFERENCE ON COMPUTER VISION AND PATTERN RECOGNITION (CVPR 2017) (2017)
Boosting Docking-Based Virtual Screening with Deep Learning
Janaina Cruz Pereira et al.
JOURNAL OF CHEMICAL INFORMATION AND MODELING (2016)
Molecular graph convolutions: moving beyond fingerprints
Steven Kearnes et al.
JOURNAL OF COMPUTER-AIDED MOLECULAR DESIGN (2016)
Hybrid computing using a neural network with dynamic external memory
Alex Graves et al.
NATURE (2016)
How Accurately Can We Predict the Melting Points of Drug-like Compounds?
Igor V. Tetko et al.
JOURNAL OF CHEMICAL INFORMATION AND MODELING (2014)
The ChEMBL bioactivity database: an update
A. Patricia Bento et al.
NUCLEIC ACIDS RESEARCH (2014)
Quantum chemistry structures and properties of 134 kilo molecules
Raghunathan Ramakrishnan et al.
SCIENTIFIC DATA (2014)
Finding Matches in a Haystack: A Max-Pooling Strategy for Graph Matching in the Presence of Outliers
Minsu Cho et al.
2014 IEEE CONFERENCE ON COMPUTER VISION AND PATTERN RECOGNITION (CVPR) (2014)
History of the Discovery of the Antipsychotic Dopamine D2 Receptor: A Basis for the Dopamine Hypothesis of Schizophrenia
Bertha K. Madras
JOURNAL OF THE HISTORY OF THE NEUROSCIENCES (2013)
Fragment Informatics and Computational Fragment-Based Drug Design: An Overview and Update
Chunquan Sheng et al.
MEDICINAL RESEARCH REVIEWS (2013)
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)
LigBuilder 2: A Practical de Novo Drug Design Approach
Yaxia Yuan et al.
JOURNAL OF CHEMICAL INFORMATION AND MODELING (2011)
De novo design: balancing novelty and confined chemical space
Peter S. Kutchukian et al.
EXPERT OPINION ON DRUG DISCOVERY (2010)
Extended-Connectivity Fingerprints
David Rogers et al.
JOURNAL OF CHEMICAL INFORMATION AND MODELING (2010)
The origin of malignant malaria
Stephen M. Rich et al.
PROCEEDINGS OF THE NATIONAL ACADEMY OF SCIENCES OF THE UNITED STATES OF AMERICA (2009)
Estimation of synthetic accessibility score of drug-like molecules based on molecular complexity and fragment contributions
Peter Ertl et al.
JOURNAL OF CHEMINFORMATICS (2009)
Computer-based de novo design of drug-like molecules
G Schneider et al.
NATURE REVIEWS DRUG DISCOVERY (2005)
Analysis of transcription of the Staphylococcus aureus aerobic class Ib and anaerobic class III ribonucleotide reductase genes in response to oxygen
M Masalha et al.
JOURNAL OF BACTERIOLOGY (2001)
LigBuilder: A multi-purpose program for structure-based drug design
RX Wang et al.
JOURNAL OF MOLECULAR MODELING (2000)
分享论文
