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Title
Machine Learning in Drug Discovery: A Review
Authors
Keywords
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Journal
ARTIFICIAL INTELLIGENCE REVIEW
Volume -, Issue -, Pages -
Publisher
Springer Science and Business Media LLC
Online
2021-08-12
DOI
10.1007/s10462-021-10058-4
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Note: Only part of the references are listed.- Hit Dexter 2.0: Machine-Learning Models for the Prediction of Frequent Hitters
- (2019) Conrad Stork et al. Journal of Chemical Information and Modeling
- Toxicological Evaluation of SiO2 Nanoparticles by Zebrafish Embryo Toxicity Test
- (2019) Sandra Vranic et al. INTERNATIONAL JOURNAL OF MOLECULAR SCIENCES
- Incorporation of biomolecules in Metal-Organic Frameworks for advanced applications
- (2019) Hongde An et al. COORDINATION CHEMISTRY REVIEWS
- Applications of machine learning in drug discovery and development
- (2019) Jessica Vamathevan et al. NATURE REVIEWS DRUG DISCOVERY
- The EMBL-EBI search and sequence analysis tools APIs in 2019
- (2019) Fábio Madeira et al. NUCLEIC ACIDS RESEARCH
- GLORY: Generator of the Structures of Likely Cytochrome P450 Metabolites Based on Predicted Sites of Metabolism
- (2019) Christina de Bruyn Kops et al. Frontiers in Chemistry
- Survey of Similarity-based Prediction of Drug-protein Interactions
- (2019) Chen Wang et al. CURRENT MEDICINAL CHEMISTRY
- Deep learning enables rapid identification of potent DDR1 kinase inhibitors
- (2019) Alex Zhavoronkov et al. NATURE BIOTECHNOLOGY
- Deep neural network in QSAR studies using deep belief network
- (2018) Fahimeh Ghasemi et al. APPLIED SOFT COMPUTING
- Chemistry-First Approach for Nomination of Personalized Treatment in Lung Cancer
- (2018) Elizabeth A. McMillan et al. CELL
- The rise of deep learning in drug discovery
- (2018) Hongming Chen et al. DRUG DISCOVERY TODAY
- SCScore: Synthetic Complexity Learned from a Reaction Corpus
- (2018) Connor W. Coley et al. Journal of Chemical Information and Modeling
- KDEEP: Protein–Ligand Absolute Binding Affinity Prediction via 3D-Convolutional Neural Networks
- (2018) José Jiménez et al. Journal of Chemical Information and Modeling
- Nuclear shape and orientation features from H&E images predict survival in early-stage estrogen receptor-positive breast cancers
- (2018) Cheng Lu et al. LABORATORY INVESTIGATION
- MR fingerprinting Deep RecOnstruction NEtwork (DRONE)
- (2018) Ouri Cohen et al. MAGNETIC RESONANCE IN MEDICINE
- Transcriptional regulatory networks underlying gene expression changes in Huntington's disease
- (2018) Seth A Ament et al. Molecular Systems Biology
- Biomarkers as drug development tools: discovery, validation, qualification and use
- (2018) Virginia B. Kraus Nature Reviews Rheumatology
- A deep-learning classifier identifies patients with clinical heart failure using whole-slide images of H&E tissue
- (2018) Jeffrey J. Nirschl et al. PLoS One
- Multi-omics monitoring of drug response in rheumatoid arthritis in pursuit of molecular remission
- (2018) Shinya Tasaki et al. Nature Communications
- Structural absorption by barbule microstructures of super black bird of paradise feathers
- (2018) Dakota E. McCoy et al. Nature Communications
- Deep learning based tissue analysis predicts outcome in colorectal cancer
- (2018) Dmitrii Bychkov et al. Scientific Reports
- Spatial Organization and Molecular Correlation of Tumor-Infiltrating Lymphocytes Using Deep Learning on Pathology Images
- (2018) Joel Saltz et al. Cell Reports
- High-Dimensional Function Approximation With Neural Networks for Large Volumes of Data
- (2018) Peter Andras IEEE Transactions on Neural Networks and Learning Systems
- Systematic interrogation of diverse Omic data reveals interpretable, robust, and generalizable transcriptomic features of clinically successful therapeutic targets
- (2018) Andrew D. Rouillard et al. PLoS Computational Biology
- Automatic Chemical Design Using a Data-Driven Continuous Representation of Molecules
- (2018) Rafael Gómez-Bombarelli et al. ACS Central Science
- Machine Learning on Human Muscle Transcriptomic Data for Biomarker Discovery and Tissue-Specific Drug Target Identification
- (2018) Polina Mamoshina et al. Frontiers in Genetics
- Cytokine release syndrome after radiation therapy: case report and review of the literature
- (2018) Christopher A. Barker et al. Journal for ImmunoTherapy of Cancer
- Deep Learning—A Technology With the Potential to Transform Health Care
- (2018) Geoffrey Hinton JAMA-JOURNAL OF THE AMERICAN MEDICAL ASSOCIATION
- Genome-wide polygenic scores for common diseases identify individuals with risk equivalent to monogenic mutations
- (2018) Amit V. Khera et al. NATURE GENETICS
- Classification and mutation prediction from non–small cell lung cancer histopathology images using deep learning
- (2018) Nicolas Coudray et al. NATURE MEDICINE
- Prediction of Protein Secondary Structure With Clonal Selection Algorithm and Multilayer Perceptron
- (2018) Burcu Carkli Yavuz et al. IEEE Access
- Advances with support vector machines for novel drug discovery
- (2018) Vinicius Gonçalves Maltarollo et al. Expert Opinion on Drug Discovery
- VASC: Dimension Reduction and Visualization of Single-cell RNA-seq Data by Deep Variational Autoencoder
- (2018) Dongfang Wang et al. GENOMICS PROTEOMICS & BIOINFORMATICS
- Automatic selection of molecular descriptors using random forest: Application to drug discovery
- (2017) Gaspar Cano et al. EXPERT SYSTEMS WITH APPLICATIONS
- Low-Dose CT With a Residual Encoder-Decoder Convolutional Neural Network
- (2017) Hu Chen et al. IEEE TRANSACTIONS ON MEDICAL IMAGING
- Machine-Learning-Assisted Approach for Discovering Novel Inhibitors Targeting Bromodomain-Containing Protein 4
- (2017) Jing Xing et al. Journal of Chemical Information and Modeling
- Deep Learning Based Regression and Multiclass Models for Acute Oral Toxicity Prediction with Automatic Chemical Feature Extraction
- (2017) Youjun Xu et al. Journal of Chemical Information and Modeling
- Is Multitask Deep Learning Practical for Pharma?
- (2017) Bharath Ramsundar et al. Journal of Chemical Information and Modeling
- Convolutional Embedding of Attributed Molecular Graphs for Physical Property Prediction
- (2017) Connor W. Coley et al. Journal of Chemical Information and Modeling
- In silico prediction of novel therapeutic targets using gene–disease association data
- (2017) Enrico Ferrero et al. Journal of Translational Medicine
- In silico structure-based approaches to discover protein-protein interaction-targeting drugs
- (2017) Woong-Hee Shin et al. METHODS
- An oral cavity squamous cell carcinoma quantitative histomorphometric-based image classifier of nuclear morphology can risk stratify patients for disease-specific survival
- (2017) Cheng Lu et al. MODERN PATHOLOGY
- De novo Drug Design - Ye olde Scoring Problem Revisited
- (2017) Gisbert Schneider et al. Molecular Informatics
- The drug-maker's guide to the galaxy
- (2017) Asher Mullard NATURE
- Visualization and analysis of single-cell RNA-seq data by kernel-based similarity learning
- (2017) Bo Wang et al. NATURE METHODS
- Bridging the translational innovation gap through good biomarker practice
- (2017) Alain J. van Gool et al. NATURE REVIEWS DRUG DISCOVERY
- In situ click chemistry generation of cyclooxygenase-2 inhibitors
- (2017) Atul Bhardwaj et al. Nature Communications
- Molecular de-novo design through deep reinforcement learning
- (2017) Marcus Olivecrona et al. Journal of Cheminformatics
- Maximum entropy methods for extracting the learned features of deep neural networks
- (2017) Alex Finnegan et al. PLoS Computational Biology
- Accurate De Novo Prediction of Protein Contact Map by Ultra-Deep Learning Model
- (2017) Sheng Wang et al. PLoS Computational Biology
- Generating Focused Molecule Libraries for Drug Discovery with Recurrent Neural Networks
- (2017) Marwin H. S. Segler et al. ACS Central Science
- A novel framework for the identification of drug target proteins: Combining stacked auto-encoders with a biased support vector machine
- (2017) Qi Wang et al. PLoS One
- Ror2 signaling regulates Golgi structure and transport through IFT20 for tumor invasiveness
- (2017) Michiru Nishita et al. Scientific Reports
- Accurate and reproducible invasive breast cancer detection in whole-slide images: A Deep Learning approach for quantifying tumor extent
- (2017) Angel Cruz-Roa et al. Scientific Reports
- A machine-learning heuristic to improve gene score prediction of polygenic traits
- (2017) Guillaume Paré et al. Scientific Reports
- Computational methods in drug discovery
- (2016) Sumudu P Leelananda et al. Beilstein Journal of Organic Chemistry
- Sparse group factor analysis for biclustering of multiple data sources
- (2016) Kerstin Bunte et al. BIOINFORMATICS
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- (2016) Na Le Dang et al. BIOINFORMATICS
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- (2016) Francesco Iorio et al. CELL
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- (2016) Mohammad Hassan Baig et al. CURRENT PHARMACEUTICAL DESIGN
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- (2016) Franco Lombardo et al. Journal of Chemical Information and Modeling
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- (2016) Govindan Subramanian et al. Journal of Chemical Information and Modeling
- ADME Properties Evaluation in Drug Discovery: Prediction of Caco-2 Cell Permeability Using a Combination of NSGA-II and Boosting
- (2016) Ning-Ning Wang et al. Journal of Chemical Information and Modeling
- Innovation in the pharmaceutical industry: New estimates of R&D costs
- (2016) Joseph A. DiMasi et al. JOURNAL OF HEALTH ECONOMICS
- Template-based identification of protein–protein interfaces using e FindSite PPI
- (2016) Surabhi Maheshwari et al. METHODS
- Prediction of residue-residue contact matrix for protein-protein interaction with Fisher score features and deep learning
- (2016) Tianchuan Du et al. METHODS
- Deep learning for computational biology
- (2016) Christof Angermueller et al. Molecular Systems Biology
- Small molecules, big targets: drug discovery faces the protein–protein interaction challenge
- (2016) Duncan E. Scott et al. NATURE REVIEWS DRUG DISCOVERY
- A comprehensive map of molecular drug targets
- (2016) Rita Santos et al. NATURE REVIEWS DRUG DISCOVERY
- Open Targets: a platform for therapeutic target identification and validation
- (2016) Gautier Koscielny et al. NUCLEIC ACIDS RESEARCH
- Elucidating the druggable interface of protein−protein interactions using fragment docking and coevolutionary analysis
- (2016) Fang Bai et al. PROCEEDINGS OF THE NATIONAL ACADEMY OF SCIENCES OF THE UNITED STATES OF AMERICA
- Network-based in silico drug efficacy screening
- (2016) Emre Guney et al. Nature Communications
- The cornucopia of meaningful leads: Applying deep adversarial autoencoders for new molecule development in oncology
- (2016) Artur Kadurin et al. Oncotarget
- Systematic Analysis of Drug Targets Confirms Expression in Disease-Relevant Tissues
- (2016) Vinod Kumar et al. Scientific Reports
- A new view of transcriptome complexity and regulation through the lens of local splicing variations
- (2016) Jorge Vaquero-Garcia et al. eLife
- Automated Tubule Nuclei Quantification and Correlation with Oncotype DX risk categories in ER+ Breast Cancer Whole Slide Images
- (2016) David Romo-Bucheli et al. Scientific Reports
- Ultrastructural Characterization of the Lower Motor System in a Mouse Model of Krabbe Disease
- (2016) Valentina Cappello et al. Scientific Reports
- Machine learning in computational docking
- (2015) Mohamed A. Khamis et al. ARTIFICIAL INTELLIGENCE IN MEDICINE
- DeNovo: virus-host sequence-based protein–protein interaction prediction
- (2015) Fatma-Elzahraa Eid et al. BIOINFORMATICS
- Extraction of relations between genes and diseases from text and large-scale data analysis: implications for translational research
- (2015) Àlex Bravo et al. BMC BIOINFORMATICS
- Computational prediction of protein interfaces: A review of data driven methods
- (2015) Li C. Xue et al. FEBS LETTERS
- A Deep Learning Network Approach to ab initio Protein Secondary Structure Prediction
- (2015) Matt Spencer et al. IEEE-ACM Transactions on Computational Biology and Bioinformatics
- Deep Neural Nets as a Method for Quantitative Structure–Activity Relationships
- (2015) Junshui Ma et al. Journal of Chemical Information and Modeling
- Human-level control through deep reinforcement learning
- (2015) Volodymyr Mnih et al. NATURE
- Deep learning
- (2015) Yann LeCun et al. NATURE
- Deep learning in neural networks: An overview
- (2015) Jürgen Schmidhuber NEURAL NETWORKS
- Beware of docking!
- (2015) Yu-Chian Chen TRENDS IN PHARMACOLOGICAL SCIENCES
- Machine-learning scoring functions to improve structure-based binding affinity prediction and virtual screening
- (2015) Qurrat Ul Ain et al. Wiley Interdisciplinary Reviews-Computational Molecular Science
- Prediction of Druggable Proteins Using Machine Learning and Systems Biology: A Mini-Review
- (2015) Gaurav Kandoi et al. Frontiers in Physiology
- Biomedical Data Integration in Computational Drug Design and Bioinformatics
- (2015) Jose A. Seoane et al. Current Computer-Aided Drug Design
- Potential Compounds for Oral Cancer Treatment: Resveratrol, Nimbolide, Lovastatin, Bortezomib, Vorinostat, Berberine, Pterostilbene, Deguelin, Andrographolide, and Colchicine
- (2015) Saurabh Bundela et al. PLoS One
- AS-2, a novel inhibitor of p53-dependent apoptosis, prevents apoptotic mitochondrial dysfunction in a transcription-independent manner and protects mice from a lethal dose of ionizing radiation
- (2014) Akinori Morita et al. BIOCHEMICAL AND BIOPHYSICAL RESEARCH COMMUNICATIONS
- XenoSite server: a web-available site of metabolism prediction tool
- (2014) M. K. Matlock et al. BIOINFORMATICS
- Drug repositioning by integrating target information through a heterogeneous network model
- (2014) Wenhui Wang et al. BIOINFORMATICS
- Deep learning of the tissue-regulated splicing code
- (2014) Michael K. K. Leung et al. BIOINFORMATICS
- Protein-Protein Docking: From Interaction to Interactome
- (2014) Ilya A. Vakser BIOPHYSICAL JOURNAL
- In Silico Machine Learning Methods in Drug Development
- (2014) Dimitar Dobchev et al. CURRENT TOPICS IN MEDICINAL CHEMISTRY
- Structure-based design of small-molecule protein–protein interaction modulators: the story so far
- (2014) Federico Falchi et al. Future Medicinal Chemistry
- Clearance Mechanism Assignment and Total Clearance Prediction in Human Based upon in Silico Models
- (2014) Franco Lombardo et al. JOURNAL OF MEDICINAL CHEMISTRY
- A community effort to assess and improve drug sensitivity prediction algorithms
- (2014) James C Costello et al. NATURE BIOTECHNOLOGY
- STRING v10: protein–protein interaction networks, integrated over the tree of life
- (2014) Damian Szklarczyk et al. NUCLEIC ACIDS RESEARCH
- Metformin promotes lifespan through mitohormesis via the peroxiredoxin PRDX-2
- (2014) W. De Haes et al. PROCEEDINGS OF THE NATIONAL ACADEMY OF SCIENCES OF THE UNITED STATES OF AMERICA
- Hot spots in protein–protein interfaces: Towards drug discovery
- (2014) Engin Cukuroglu et al. PROGRESS IN BIOPHYSICS & MOLECULAR BIOLOGY
- A systematic approach to identify novel cancer drug targets using machine learning, inhibitor design and high-throughput screening
- (2014) Jouhyun Jeon et al. Genome Medicine
- Metformin Retards Aging in C. elegans by Altering Microbial Folate and Methionine Metabolism
- (2013) Filipe Cabreiro et al. CELL
- Virtual Screening Strategies in Drug Discovery: A Critical Review
- (2013) A. Lavecchia et al. CURRENT MEDICINAL CHEMISTRY
- Protein–protein interactions as druggable targets: recent technological advances
- (2013) Alicia P Higueruelo et al. CURRENT OPINION IN PHARMACOLOGY
- Deep Architectures and Deep Learning in Chemoinformatics: The Prediction of Aqueous Solubility for Drug-Like Molecules
- (2013) Alessandro Lusci et al. Journal of Chemical Information and Modeling
- XenoSite: Accurately Predicting CYP-Mediated Sites of Metabolism with Neural Networks
- (2013) Jed Zaretzki et al. Journal of Chemical Information and Modeling
- Rapid Discovery of a Novel Series of Abl Kinase Inhibitors by Application of an Integrated Microfluidic Synthesis and Screening Platform
- (2013) Bimbisar Desai et al. JOURNAL OF MEDICINAL CHEMISTRY
- Metformin improves healthspan and lifespan in mice
- (2013) Alejandro Martin-Montalvo et al. Nature Communications
- Machine Learning Techniques and Drug Design
- (2012) J.C. Gertrudes et al. CURRENT MEDICINAL CHEMISTRY
- Support Vector Regression Scoring of Receptor–Ligand Complexes for Rank-Ordering and Virtual Screening of Chemical Libraries
- (2011) Liwei Li et al. Journal of Chemical Information and Modeling
- A Machine Learning-Based Method To Improve Docking Scoring Functions and Its Application to Drug Repurposing
- (2011) Sarah L. Kinnings et al. Journal of Chemical Information and Modeling
- Combining Global and Local Measures for Structure-Based Druggability Predictions
- (2011) Andrea Volkamer et al. Journal of Chemical Information and Modeling
- ADME Evaluation in Drug Discovery. 9. Prediction of Oral Bioavailability in Humans Based on Molecular Properties and Structural Fingerprints
- (2011) Sheng Tian et al. MOLECULAR PHARMACEUTICS
- ChEMBL: a large-scale bioactivity database for drug discovery
- (2011) A. Gaulton et al. NUCLEIC ACIDS RESEARCH
- Systematic Analysis of Breast Cancer Morphology Uncovers Stromal Features Associated with Survival
- (2011) A. H. Beck et al. Science Translational Medicine
- The BATTLE Trial: Personalizing Therapy for Lung Cancer
- (2011) Edward S. Kim et al. Cancer Discovery
- Semi-supervised drug-protein interaction prediction from heterogeneous biological spaces
- (2010) Zheng Xia et al. BMC Systems Biology
- Successful Applications of Computer Aided Drug Discovery: Moving Drugs from Concept to the Clinic
- (2010) Tanaji Talele et al. CURRENT TOPICS IN MEDICINAL CHEMISTRY
- In silico structure-activity-relationship (SAR) models from machine learning: a review
- (2010) Xia Ning et al. DRUG DEVELOPMENT RESEARCH
- The dynamics of drug-target interactions: drug-target residence time and its impact on efficacy and safety
- (2010) Robert A Copeland Expert Opinion on Drug Discovery
- Recent Advances in Fragment-Based QSAR and Multi-Dimensional QSAR Methods
- (2010) Kyaw Zeyar Myint et al. INTERNATIONAL JOURNAL OF MOLECULAR SCIENCES
- Inclusion of Solvation and Entropy in the Knowledge-Based Scoring Function for Protein−Ligand Interactions
- (2010) Sheng-You Huang et al. Journal of Chemical Information and Modeling
- Towards consensus practices to qualify safety biomarkers for use in early drug development
- (2010) Frank D Sistare et al. NATURE BIOTECHNOLOGY
- Protein interface conservation across structure space
- (2010) Q. C. Zhang et al. PROCEEDINGS OF THE NATIONAL ACADEMY OF SCIENCES OF THE UNITED STATES OF AMERICA
- Properties and identification of human protein drug targets
- (2009) Tala M. Bakheet et al. BIOINFORMATICS
- Comparative Analysis of Machine Learning Methods in Ligand-Based Virtual Screening of Large Compound Libraries
- (2009) Xiao Ma et al. COMBINATORIAL CHEMISTRY & HIGH THROUGHPUT SCREENING
- Machine Learning in Virtual Screening
- (2009) James Melville et al. COMBINATORIAL CHEMISTRY & HIGH THROUGHPUT SCREENING
- SVM Model for Virtual Screening of Lck Inhibitors
- (2009) Chin Y. Liew et al. Journal of Chemical Information and Modeling
- Prediction of drug-target interaction networks from the integration of chemical and genomic spaces
- (2008) Y. Yamanishi et al. BIOINFORMATICS
- Prediction of Survival in Multiple Myeloma Based on Gene Expression Profiles Reveals Cell Cycle and Chromosomal Instability Signatures in High-Risk Patients and Hyperdiploid Signatures in Low-Risk Patients: A Study of the Intergroupe Francophone du Myélome
- (2008) Olivier Decaux et al. JOURNAL OF CLINICAL ONCOLOGY
- Using support vector machine combined with auto covariance to predict protein–protein interactions from protein sequences
- (2008) Yanzhi Guo et al. NUCLEIC ACIDS RESEARCH
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