Research graph
References from Artificial intelligence enabled virtual screening. Local targets link to admitted publications; unresolved targets remain external evidence.
Low data drug discovery with one-shot learning
10.1021/acscentsci.6b00367 · 2017 · External reference
Phase II failures: 2008–2010
10.1038/nrd3439 · 2011 · External reference
De novo drug design using reinforcement learning with graph-based deep generative models
10.1021/acs.jcim.2c00838 · 2022 · External reference
A machine learning approach to predicting protein-ligand binding affinity with applications to molecular docking
10.1093/bioinformatics/btq112 · 2010 · External reference
Antibacterial drug discovery in the resistance era
10.1038/nature17042 · 2016 · External reference
Unresolved reference
1995 · External reference
Machine learning to design antimicrobial combination therapies: promises and pitfalls
10.1016/j.drudis.2022.04.006 · 2022 · External reference
Advancing drug discovery via artificial intelligence
10.1016/j.tips.2019.06.004 · 2019 · External reference
AtomNet-aided OTUD7B inhibitor discovery and validation
10.3390/cancers15020517 · 2023 · External reference
QSAR modeling: where have you been? Where are you going to?
10.1021/jm4004285 · 2014 · External reference
Unresolved reference
External reference
Learning with multiple pairwise kernels for drug bioactivity prediction
10.1093/bioinformatics/bty277 · 2018 · External reference
Machine learning accelerates pharmacophore-based virtual screening of MAO inhibitors
10.1038/s41598-024-58122-7 · 2024 · External reference
MolGAN: an implicit generative model for small molecular graphs
2018 · External reference
Deep Docking: A Deep Learning Platform for Augmentation of Structure Based Drug Discovery
10.1021/acscentsci.0c00229 · 2020 · External reference
Neural message passing for quantum chemistry
2017 · External reference
Automatic chemical design using a data-driven continuous representation of molecules
10.1021/acscentsci.7b00572 · 2018 · External reference
An open-source drug discovery platform enables ultra-large virtual screens
10.1038/s41586-020-2117-z · 2020 · External reference
A multi-pronged approach targeting SARS-CoV-2 proteins using ultra-large virtual screening
10.1016/j.isci.2020.102021 · 2021 · External reference
Enhancing K-nearest neighbor algorithm: a comprehensive review and performance analysis of modifications
10.1186/s40537-024-00973-y · 2024 · External reference
Machine learning enabled identification of potential SARS-CoV-2 3CLpro inhibitors based on fixed molecular fingerprints and graph-CNN neural representations
10.1016/j.jbi.2021.103821 · 2021 · External reference
Identification of SARS-CoV-2 Mpro inhibitors through deep reinforcement learning for de novo drug design and computational chemistry approaches
10.1039/d4md00106k · 2024 · External reference
Long short-term memory
10.1162/neco.1997.9.8.1735 · 1997 · External reference
Chapter 11. Junction tree variational autoencoder for molecular graph generation
10.1039/9781788016841-00228 · 2020 · External reference
Explainable AI for bioinformatics: methods, tools and applications
10.1093/bib/bbad236 · 2023 · External reference
Docking and scoring in virtual screening for drug discovery: methods and applications
10.1038/nrd1549 · 2004 · External reference
Artificial intelligence as a tool in drug discovery and development
10.5493/wjem.v14.i3.96042 · 2024 · External reference
De novo structure-based drug design using deep learning
10.1021/acs.jcim.1c01319 · 2022 · External reference
Advances in machine intelligence‐driven virtual screening approaches for big‐data
10.1002/med.21995 · 2024 · External reference
Deep learning
10.1038/nature14539 · 2015 · External reference
Deep architectures and deep learning in chemoinformatics: the prediction of aqueous solubility for drug-like molecules
10.1021/ci400187y · 2013 · External reference
Artificial intelligence in drug development: present status and future prospects
10.1016/j.drudis.2018.11.014 · 2019 · External reference
Multi-task convolutional neural networks for predicting in vitro clearance endpoints from molecular images
10.1007/s10822-022-00458-1 · 2022 · External reference
The big challenges of big data
10.1038/498255a · 2013 · External reference
Computer-aided drug design at Boehringer Ingelheim
10.1007/s10822-016-9975-3 · 2017 · External reference
An overview of molecular fingerprint similarity search in virtual screening
10.1517/17460441.2016.1117070 · 2016 · External reference
Advances in virtual screening
10.1016/j.ddtec.2006.12.002 · 2006 · External reference
Artificial intelligence, big data and machine learning approaches in precision medicine & drug discovery
10.2174/18735592mtezsmdmnz · 2021 · External reference
GraphDTA: predicting drug target binding affinity with graph neural networks
10.1093/bioinformatics/btaa921 · 2021 · External reference
Molecular de-novo design through deep reinforcement learning
10.1186/s13321-017-0235-x · 2017 · External reference
Software for molecular docking: a review
10.1007/s12551-016-0247-1 · 2017 · External reference
Virtual screening—An overview
10.1016/s1359-6446(97)01163-x · 1998 · External reference
Artificial intelligence in drug discovery and development
10.1016/j.drudis.2020.10.010 · 2021 · External reference
OrbNet: deep learning for quantum chemistry using symmetry-adapted atomic-orbital features
10.1063/5.0021955 · 2020 · External reference
G-K BertDTA: a graph representation learning and semantic embedding-based framework for drug-target affinity prediction
10.1016/j.compbiomed.2024.108376 · 2024 · External reference
Is multitask deep learning practical for pharma?
10.1021/acs.jcim.7b00146 · 2017 · External reference
Extended-connectivity fingerprints
10.1021/ci100050t · 2010 · External reference
Machine learning and image-based profiling in drug discovery
10.1016/j.coisb.2018.05.004 · 2018 · External reference
Automating drug discovery
10.1038/nrd.2017.232 · 2018 · External reference
Generating focused molecule libraries for drug discovery with recurrent neural networks
10.1021/acscentsci.7b00512 · 2018 · External reference
Less is more: sampling chemical space with active learning
10.1063/1.5023802 · 2018 · External reference
Advancements in drug discovery: integrating CADD tools and drug repurposing for PD-1/PD-L1 axis inhibition
10.1039/d4ra08245a · 2025 · External reference
Message-passing neural networks for high-throughput polymer screening
10.1063/1.5099132 · 2019 · External reference
Integrating molecular design resources within modern drug discovery research: the Roche experience
10.1016/j.drudis.2006.02.008 · 2006 · External reference
The application of in silico methods for prediction of blood-brain barrier permeability of small molecule PET tracers
10.3389/fnume.2022.853475 · 2022 · External reference
A deep learning approach to antibiotic discovery
10.1016/j.cell.2020.01.021 · 2020 · External reference
Random forest: a classification and regression tool for compound classification and QSAR modeling
10.1021/ci034160g · 2003 · External reference
Rapid identification of potential inhibitors of SARS-CoV-2 main protease by deep docking of 1.3 billion compounds
10.1002/minf.202000028 · 2020 · External reference
Applications of machine learning in drug discovery and development
10.1038/s41573-019-0024-5 · 2019 · External reference
Integrating artificial intelligence for drug discovery in the context of revolutionizing drug delivery
10.3390/life14020233 · 2024 · External reference
An analysis of the attrition of drug candidates from four major pharmaceutical companies
10.1038/nrd4609 · 2015 · External reference
LigandScout: 3-D pharmacophores derived from protein-bound ligands and their use as virtual screening filters
10.1021/ci049885e · 2005 · External reference
Unresolved reference
2020 · External reference
Analyzing learned molecular representations for property prediction
10.1021/acs.jcim.9b00237 · 2019 · External reference
GNNExplainer: generating explanations for graph neural networks
2019 · External reference
From machine learning to deep learning: progress in machine intelligence for rational drug discovery
10.1016/j.drudis.2017.08.010 · 2017 · External reference
Robust one-class support vector machine
10.1016/j.neunet.2025.107416 · 2025 · External reference
An artificial intelligence accelerated virtual screening platform for drug discovery
2024 · External reference
Drug design and discovery: principles and applications
10.3390/molecules22020279 · 2017 · External reference
Advances in machine intelligence‐driven virtual screening approaches for big‐data
10.1002/med.21995 · ExternalCitation · doi-reference
Rapid identification of potential inhibitors of SARS-CoV-2 main protease by deep docking of 1.3 billion compounds
10.1002/minf.202000028 · ExternalCitation · doi-reference
Computer-aided drug design at Boehringer Ingelheim
10.1007/s10822-016-9975-3 · ExternalCitation · doi-reference
Multi-task convolutional neural networks for predicting in vitro clearance endpoints from molecular images
10.1007/s10822-022-00458-1 · ExternalCitation · doi-reference
Software for molecular docking: a review
10.1007/s12551-016-0247-1 · ExternalCitation · doi-reference
A deep learning approach to antibiotic discovery
10.1016/j.cell.2020.01.021 · ExternalCitation · doi-reference
Machine learning and image-based profiling in drug discovery
10.1016/j.coisb.2018.05.004 · ExternalCitation · doi-reference
G-K BertDTA: a graph representation learning and semantic embedding-based framework for drug-target affinity prediction
10.1016/j.compbiomed.2024.108376 · ExternalCitation · doi-reference
Advances in virtual screening
10.1016/j.ddtec.2006.12.002 · ExternalCitation · doi-reference
Integrating molecular design resources within modern drug discovery research: the Roche experience
10.1016/j.drudis.2006.02.008 · ExternalCitation · doi-reference
From machine learning to deep learning: progress in machine intelligence for rational drug discovery
10.1016/j.drudis.2017.08.010 · ExternalCitation · doi-reference
Artificial intelligence in drug development: present status and future prospects
10.1016/j.drudis.2018.11.014 · ExternalCitation · doi-reference
Artificial intelligence in drug discovery and development
10.1016/j.drudis.2020.10.010 · ExternalCitation · doi-reference
Machine learning to design antimicrobial combination therapies: promises and pitfalls
10.1016/j.drudis.2022.04.006 · ExternalCitation · doi-reference
A multi-pronged approach targeting SARS-CoV-2 proteins using ultra-large virtual screening
10.1016/j.isci.2020.102021 · ExternalCitation · doi-reference
Machine learning enabled identification of potential SARS-CoV-2 3CLpro inhibitors based on fixed molecular fingerprints and graph-CNN neural representations
10.1016/j.jbi.2021.103821 · ExternalCitation · doi-reference
Robust one-class support vector machine
10.1016/j.neunet.2025.107416 · ExternalCitation · doi-reference
Advancing drug discovery via artificial intelligence
10.1016/j.tips.2019.06.004 · ExternalCitation · doi-reference
Virtual screening—An overview
10.1016/s1359-6446(97)01163-x · ExternalCitation · doi-reference
De novo structure-based drug design using deep learning
10.1021/acs.jcim.1c01319 · ExternalCitation · doi-reference
De novo drug design using reinforcement learning with graph-based deep generative models
10.1021/acs.jcim.2c00838 · ExternalCitation · doi-reference
Is multitask deep learning practical for pharma?
10.1021/acs.jcim.7b00146 · ExternalCitation · doi-reference
Analyzing learned molecular representations for property prediction
10.1021/acs.jcim.9b00237 · ExternalCitation · doi-reference
Deep Docking: A Deep Learning Platform for Augmentation of Structure Based Drug Discovery
10.1021/acscentsci.0c00229 · ExternalCitation · doi-reference
Low data drug discovery with one-shot learning
10.1021/acscentsci.6b00367 · ExternalCitation · doi-reference
Generating focused molecule libraries for drug discovery with recurrent neural networks
10.1021/acscentsci.7b00512 · ExternalCitation · doi-reference
Automatic chemical design using a data-driven continuous representation of molecules
10.1021/acscentsci.7b00572 · ExternalCitation · doi-reference
Random forest: a classification and regression tool for compound classification and QSAR modeling
10.1021/ci034160g · ExternalCitation · doi-reference
LigandScout: 3-D pharmacophores derived from protein-bound ligands and their use as virtual screening filters
10.1021/ci049885e · ExternalCitation · doi-reference
Extended-connectivity fingerprints
10.1021/ci100050t · ExternalCitation · doi-reference
Deep architectures and deep learning in chemoinformatics: the prediction of aqueous solubility for drug-like molecules
10.1021/ci400187y · ExternalCitation · doi-reference
QSAR modeling: where have you been? Where are you going to?
10.1021/jm4004285 · ExternalCitation · doi-reference
The big challenges of big data
10.1038/498255a · ExternalCitation · doi-reference
Deep learning
10.1038/nature14539 · ExternalCitation · doi-reference
Antibacterial drug discovery in the resistance era
10.1038/nature17042 · ExternalCitation · doi-reference
Automating drug discovery
10.1038/nrd.2017.232 · ExternalCitation · doi-reference
Docking and scoring in virtual screening for drug discovery: methods and applications
10.1038/nrd1549 · ExternalCitation · doi-reference
Phase II failures: 2008–2010
10.1038/nrd3439 · ExternalCitation · doi-reference
An analysis of the attrition of drug candidates from four major pharmaceutical companies
10.1038/nrd4609 · ExternalCitation · doi-reference
Applications of machine learning in drug discovery and development
10.1038/s41573-019-0024-5 · ExternalCitation · doi-reference
An open-source drug discovery platform enables ultra-large virtual screens
10.1038/s41586-020-2117-z · ExternalCitation · doi-reference
Machine learning accelerates pharmacophore-based virtual screening of MAO inhibitors
10.1038/s41598-024-58122-7 · ExternalCitation · doi-reference
Chapter 11. Junction tree variational autoencoder for molecular graph generation
10.1039/9781788016841-00228 · ExternalCitation · doi-reference
Identification of SARS-CoV-2 Mpro inhibitors through deep reinforcement learning for de novo drug design and computational chemistry approaches
10.1039/d4md00106k · ExternalCitation · doi-reference
Advancements in drug discovery: integrating CADD tools and drug repurposing for PD-1/PD-L1 axis inhibition
10.1039/d4ra08245a · ExternalCitation · doi-reference
Less is more: sampling chemical space with active learning
10.1063/1.5023802 · ExternalCitation · doi-reference
Message-passing neural networks for high-throughput polymer screening
10.1063/1.5099132 · ExternalCitation · doi-reference
OrbNet: deep learning for quantum chemistry using symmetry-adapted atomic-orbital features
10.1063/5.0021955 · ExternalCitation · doi-reference
Explainable AI for bioinformatics: methods, tools and applications
10.1093/bib/bbad236 · ExternalCitation · doi-reference
GraphDTA: predicting drug target binding affinity with graph neural networks
10.1093/bioinformatics/btaa921 · ExternalCitation · doi-reference
A machine learning approach to predicting protein-ligand binding affinity with applications to molecular docking
10.1093/bioinformatics/btq112 · ExternalCitation · doi-reference
Learning with multiple pairwise kernels for drug bioactivity prediction
10.1093/bioinformatics/bty277 · ExternalCitation · doi-reference
Long short-term memory
10.1162/neco.1997.9.8.1735 · ExternalCitation · doi-reference
Molecular de-novo design through deep reinforcement learning
10.1186/s13321-017-0235-x · ExternalCitation · doi-reference
Enhancing K-nearest neighbor algorithm: a comprehensive review and performance analysis of modifications
10.1186/s40537-024-00973-y · ExternalCitation · doi-reference
An overview of molecular fingerprint similarity search in virtual screening
10.1517/17460441.2016.1117070 · ExternalCitation · doi-reference
Artificial intelligence, big data and machine learning approaches in precision medicine & drug discovery
10.2174/18735592mtezsmdmnz · ExternalCitation · doi-reference
The application of in silico methods for prediction of blood-brain barrier permeability of small molecule PET tracers
10.3389/fnume.2022.853475 · ExternalCitation · doi-reference
AtomNet-aided OTUD7B inhibitor discovery and validation
10.3390/cancers15020517 · ExternalCitation · doi-reference
Integrating artificial intelligence for drug discovery in the context of revolutionizing drug delivery
10.3390/life14020233 · ExternalCitation · doi-reference
Drug design and discovery: principles and applications
10.3390/molecules22020279 · ExternalCitation · doi-reference
Artificial intelligence as a tool in drug discovery and development
10.5493/wjem.v14.i3.96042 · ExternalCitation · doi-reference
