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References from On modeling and utilizing chemical compound information with deep learning technologies: A task-oriented approach. Local targets link to admitted publications; unresolved targets remain external evidence.
10.1038/nature03193
10.1038/nature03193 · External reference
Visualization of the chemical space in drug discovery
10.2174/157340908786786010 · 2008 · External reference
Expanding the medicinally relevant chemical space with compound libraries
10.1016/j.drudis.2012.04.001 · 2012 · External reference
10.1039/c0md00020e
10.1039/c0md00020e · External reference
Estimation of the size of drug-like chemical space based on gdb-17 data
10.1007/s10822-013-9672-4 · 2013 · External reference
10.1021/ar500432k
10.1021/ar500432k · External reference
10.1021/cn3000422
10.1021/cn3000422 · External reference
Experimental and computational approaches to estimate solubility and permeability in drug discovery and development settings
10.1016/s0169-409x(96)00423-1 · 1997 · External reference
10.1016/j.chembiol.2014.08.013
10.1016/j.chembiol.2014.08.013 · External reference
10.1080/17460441.2017.1264385
10.1080/17460441.2017.1264385 · External reference
10.1039/c7sc02664a
10.1039/c7sc02664a · External reference
Unresolved reference
External reference
10.1016/j.drudis.2019.03.015
10.1016/j.drudis.2019.03.015 · External reference
10.1371/journal.pcbi.1003741
10.1371/journal.pcbi.1003741 · External reference
10.1021/jm100301x
10.1021/jm100301x · External reference
Admet in silico modelling: towards prediction paradise?
10.1038/nrd1032 · 2003 · External reference
Adme properties evaluation in drug discovery: prediction of caco-2 cell permeability using a combination of nsga-ii and boosting
10.1021/acs.jcim.5b00642 · 2016 · External reference
Adme evaluation in drug discovery. 7. prediction of oral absorption by correlation and classification
10.1021/ci600343x · 2007 · External reference
A novel approach for predicting p-glycoprotein (abcb1) inhibition using molecular interaction fields
10.1021/jm101421d · 2011 · External reference
Prediction models of human plasma protein binding rate and oral bioavailability derived by using ga–cg–svm method
10.1016/j.jpba.2008.03.023 · 2008 · External reference
Aqsoldb, a curated reference set of aqueous solubility and 2d descriptors for a diverse set of compounds
10.1038/s41597-019-0151-1 · 2019 · External reference
Freesolv: a database of experimental and calculated hydration free energies, with input files
10.1007/s10822-014-9747-x · 2014 · External reference
A bayesian approach to in silico blood-brain barrier penetration modeling
10.1021/ci300124c · 2012 · External reference
10.6019/chembl3301361
10.6019/chembl3301361 · External reference
In silico prediction of volume of distribution in humans. extensive data set and the exploration of linear and nonlinear methods coupled with molecular interaction fields descriptors
10.1021/acs.jcim.6b00044 · 2016 · External reference
10.1038/nbt.1581
10.1038/nbt.1581 · External reference
Selecting relevant descriptors for classification by bayesian estimates: a comparison with decision trees and support vector machines approaches for disparate data sets
10.1002/minf.201100069 · 2011 · External reference
10.1021/ci300367a
10.1021/ci300367a · External reference
Trend analysis of a database of intravenous pharmacokinetic parameters in humans for 670 drug compounds
10.1124/dmd.108.020479 · 2008 · External reference
Mechanistic insights from comparing intrinsic clearance values between human liver microsomes and hepatocytes to guide drug design
10.1016/j.ejmech.2012.06.043 · 2012 · External reference
Quantitative structure- activity relationship modeling of rat acute toxicity by oral exposure
10.1021/tx900189p · 2009 · External reference
Admet evaluation in drug discovery. 16. predicting herg blockers by combining multiple pharmacophores and machine learning approaches
10.1021/acs.molpharmaceut.6b00471 · 2016 · External reference
hergcentral: a large database to store, retrieve, and analyze compound-human ether-a-go-go related gene channel interactions to facilitate cardiotoxicity assessment in drug development
10.1089/adt.2011.0425 · 2011 · External reference
In silico prediction of chemical ames mutagenicity
10.1021/ci300400a · 2012 · External reference
Deep learning for drug-induced liver injury
10.1021/acs.jcim.5b00238 · 2015 · External reference
Predicting chemically-induced skin reactions. part i: Qsar models of skin sensitization and their application to identify potentially hazardous compounds
10.1016/j.taap.2014.12.014 · 2015 · External reference
Computer-aided prediction of rodent carcinogenicity by pass and cisoc-psct
10.1002/qsar.200860192 · 2009 · External reference
Tox21challenge to build predictive models of nuclear receptor and stress response pathways as mediated by exposure to environmental chemicals and drugs
10.3389/fenvs.2015.00085 · 2016 · External reference
10.1021/acs.chemrestox.6b00135
10.1021/acs.chemrestox.6b00135 · External reference
10.1016/j.chembiol.2016.07.023
10.1016/j.chembiol.2016.07.023 · External reference
Lipophilicity in drug discovery
10.1517/17460441003605098 · 2010 · External reference
Drug solubility: importance and enhancement techniques
2012 · External reference
Evolution of adme science: where else can modeling and simulation contribute?
10.1021/mp3005319 · 2013 · External reference
10.4137/dti.s12519
10.4137/dti.s12519 · External reference
The caco-2 cell line as a model of the intestinal barrier: influence of cell and culture-related factors on caco-2 cell functional characteristics
10.1007/s10565-005-0085-6 · 2005 · External reference
10.1016/j.nbd.2009.07.030
10.1016/j.nbd.2009.07.030 · External reference
Unresolved reference
External reference
10.1136/bmj.282.6259.212
10.1136/bmj.282.6259.212 · External reference
Basic review of the cytochrome p450 system
2013 · External reference
Pharmacogenomics of cyp2d6: molecular genetics, interethnic differences and clinical importance
2011 · External reference
10.1016/j.pharmthera.2012.12.007
10.1016/j.pharmthera.2012.12.007 · External reference
10.1038/nrd4581
10.1038/nrd4581 · External reference
Deep neural nets as a method for quantitative structure–activity relationships
10.1021/ci500747n · 2015 · External reference
Improvement in admet prediction with multitask deep featurization
10.1021/acs.jmedchem.9b02187 · 2020 · External reference
Basic principles of pharmacokinetics
10.1177/019262339502300203 · 1995 · External reference
Plasma clearance
10.1111/j.1365-2885.2004.00605.x · 2004 · External reference
Prediction of vitreal half-life based on drug physicochemical properties: quantitative structure–pharmacokinetic relationships (qspkr)
10.1007/s11095-008-9728-7 · 2009 · External reference
10.1038/nrd2378
10.1038/nrd2378 · External reference
Assessing the impact of generative ai on medicinal chemistry
10.1038/s41587-020-0418-2 · 2020 · External reference
Molecular sets (moses): a benchmarking platform for molecular generation models
10.3389/fphar.2020.565644 · 2020 · External reference
10.1021/acs.jcim.8b00839
10.1021/acs.jcim.8b00839 · External reference
Defining and maintaining a high quality screening collection: the gsk experience
10.1016/s1359-6446(05)03730-x · 2006 · External reference
Surechembl: a large-scale, chemically annotated patent document database
10.1093/nar/gkv1253 · 2016 · External reference
10.1021/jm901137j
10.1021/jm901137j · External reference
Enumeration of 166 billion organic small molecules in the chemical universe database gdb-17
10.1021/ci300415d · 2012 · External reference
Quantum chemistry structures and properties of 134 kilo molecules
10.1038/sdata.2014.22 · 2014 · External reference
10.1038/s41587-019-0224-x
10.1038/s41587-019-0224-x · External reference
10.1021/ci3001277
10.1021/ci3001277 · External reference
10.1002/minf.201700153
10.1002/minf.201700153 · External reference
The chembl database in 2017
10.1093/nar/gkw1074 · 2017 · External reference
10.1124/pr.58.4.7
10.1124/pr.58.4.7 · External reference
International union of pharmacology. lxi. peroxisome proliferator-activated receptors
10.1124/pr.58.4.5 · 2006 · External reference
10.1021/ci8002649
10.1021/ci8002649 · External reference
10.1093/nar/gkw1118
10.1093/nar/gkw1118 · External reference
Update on nci in vitro drug screen utilities
10.1016/j.ejca.2003.11.022 · 2004 · External reference
10.1002/jcc.20290
10.1002/jcc.20290 · External reference
Avogadro: an advanced semantic chemical editor, visualization, and analysis platform
10.1186/1758-2946-4-17 · 2012 · External reference
10.1002/jcc.21287
10.1002/jcc.21287 · External reference
10.1016/s1574-1400(08)00012-1
10.1016/s1574-1400(08)00012-1 · External reference
10.1039/c6sc05720a
10.1039/c6sc05720a · External reference
10.1126/sciadv.1603015
10.1126/sciadv.1603015 · External reference
10.1016/j.cpc.2019.02.007
10.1016/j.cpc.2019.02.007 · External reference
10.1007/978-1-0716-0282-9
10.1007/978-1-0716-0282-9 · 2020 · External reference
Machine-learning scoring functions for structure-based drug lead optimization
2020 · External reference
Structure-based molecular modeling in sar analysis and lead optimization, Computational and Structural
2021 · External reference
In silico strategies to support fragment-to-lead optimization in drug discovery
10.3389/fchem.2020.00093 · 2020 · External reference
Smiles, a chemical language and information system. 1. introduction to methodology and encoding rules
10.1021/ci00057a005 · 1988 · External reference
Hit dexter 2.0: machine-learning models for the prediction of frequent hitters
10.1021/acs.jcim.8b00677 · 2019 · External reference
10.1088/2632-2153/aba947
10.1088/2632-2153/aba947 · External reference
10.1016/j.ymeth.2014.08.005
10.1016/j.ymeth.2014.08.005 · External reference
10.1021/c160017a018
10.1021/c160017a018 · External reference
10.1021/ci010132r
10.1021/ci010132r · External reference
Exploring qstr and toxicophore of herg k+ channel blockers using gfa and hypogen techniques
10.1016/j.jmgm.2007.08.002 · 2008 · External reference
Toxicophore exploration as a screening technology for drug design and discovery: techniques, scope and limitations
10.1007/s00204-015-1587-5 · 2016 · External reference
Unresolved reference
External reference
Unresolved reference
External reference
Unresolved reference
External reference
10.1038/s42256-022-00447-x
10.1038/s42256-022-00447-x · External reference
Unresolved reference
External reference
10.1609/aaai.v36i4.20313
10.1609/aaai.v36i4.20313 · External reference
Transformer-cnn: Swiss knife for qsar modeling and interpretation
10.1186/s13321-020-00423-w · 2020 · External reference
Analyzing learned molecular representations for property prediction
10.1021/acs.jcim.9b00237 · 2019 · External reference
Potentialnet for molecular property prediction
10.1021/acscentsci.8b00507 · 2018 · External reference
Fragat: a fragment-oriented multi-scale graph attention model for molecular property prediction
10.1093/bioinformatics/btab195 · 2021 · External reference
Trimnet: learning molecular representation from triplet messages for biomedicine
10.1093/bib/bbaa266 · 2021 · External reference
Mol2context-vec: learning molecular representation from context awareness for drug discovery
10.1093/bib/bbab317 · 2021 · External reference
10.24963/ijcai.2020/392
10.24963/ijcai.2020/392 · External reference
The message passing neural networks for chemical property prediction on smiles
10.1016/j.ymeth.2020.05.009 · 2020 · External reference
10.1109/cvpr.2019.01103
10.1109/cvpr.2019.01103 · 2019 · External reference
10.1093/bioinformatics/btz307
10.1093/bioinformatics/btz307 · External reference
Multidimensional scaling by optimizing goodness of fit to a nonmetric hypothesis
10.1007/bf02289565 · 1964 · External reference
Top: a deep mixture representation learning method for boosting molecular toxicity prediction
10.1016/j.ymeth.2020.05.013 · 2020 · External reference
Imagenet classification with deep convolutional neural networks
2012 · External reference
Unresolved reference
2015 · External reference
Unresolved reference
2018 · External reference
Unresolved reference
2017 · External reference
Unresolved reference
2017 · External reference
Convolutional neural network based on smiles representation of compounds for detecting chemical motif
10.1186/s12859-018-2523-5 · 2018 · External reference
Unresolved reference
External reference
Unresolved reference
External reference
10.1109/wacv.2018.00151
10.1109/wacv.2018.00151 · 2018 · External reference
10.1021/acs.jcim.6b00740
10.1021/acs.jcim.6b00740 · External reference
10.1109/icpr48806.2021.9412555
10.1109/icpr48806.2021.9412555 · 2021 · External reference
Unresolved reference
External reference
Identifying structure–property relationships through smiles syntax analysis with self-attention mechanism
10.1021/acs.jcim.8b00803 · 2019 · External reference
A general optimization protocol for molecular property prediction using a deep learning network
10.1093/bib/bbab367 · 2022 · External reference
Unresolved reference
External reference
A novel molecular representation learning for molecular property prediction with a multiple smiles-based augmentation
2022 · External reference
Maxsmi: maximizing molecular property prediction performance with confidence estimation using smiles augmentation and deep learning
2021 · External reference
10.1021/ci100050t
10.1021/ci100050t · External reference
On the art of compiling and using’drug-like’chemical fragment spaces
2008 · External reference
10.26434/chemrxiv.12562121.v2
10.26434/chemrxiv.12562121.v2 · External reference
Attention is all you need
2017 · External reference
Unresolved reference
External reference
10.1093/bioinformatics/btz682
10.1093/bioinformatics/btz682 · External reference
Unresolved reference
External reference
Unresolved reference
2021 · External reference
Unresolved reference
External reference
10.1145/3307339.3342186
10.1145/3307339.3342186 · 2019 · External reference
10.1101/2020.12.23.424259
10.1101/2020.12.23.424259 · External reference
Unresolved reference
External reference
Unresolved reference
External reference
Unresolved reference
External reference
Protein interface prediction using graph convolutional networks
2017 · External reference
Graph convolutional networks for computational drug development and discovery
10.1093/bib/bbz042 · 2020 · External reference
Molecular graph convolutions: moving beyond fingerprints
10.1007/s10822-016-9938-8 · 2016 · External reference
Unresolved reference
2017 · External reference
Compound–protein interaction prediction with end-to-end learning of neural networks for graphs and sequences
10.1093/bioinformatics/bty535 · 2019 · External reference
Prediction of liquid chromatographic retention time with graph neural networks to assist in small molecule identification
10.1021/acs.analchem.0c04071 · 2021 · External reference
10.1109/icsess47205.2019.9040723
10.1109/icsess47205.2019.9040723 · 2019 · External reference
Unresolved reference
External reference
Unresolved reference
External reference
Gemnet: Universal directional graph neural networks for molecules
2021 · External reference
Unresolved reference
External reference
Pushing the boundaries of molecular representation for drug discovery with the graph attention mechanism
10.1021/acs.jmedchem.9b00959 · 2019 · External reference
10.1609/aaai.v33i01.33011052
10.1609/aaai.v33i01.33011052 · External reference
10.1038/nature24270
10.1038/nature24270 · External reference
Deep reinforcement learning framework for autonomous driving
10.2352/issn.2470-1173.2017.19.avm-023 · 2017 · External reference
10.1038/s41586-021-03819-2
10.1038/s41586-021-03819-2 · External reference
Molecular de-novo design through deep reinforcement learning
10.1186/s13321-017-0235-x · 2017 · External reference
10.1021/acs.jcim.9b00325
10.1021/acs.jcim.9b00325 · External reference
Do structurally similar ligands bind in a similar fashion?
10.1021/jm060167o · 2006 · External reference
Unresolved reference
External reference
Graph convolutional policy network for goal-directed molecular graph generation
2018 · External reference
Optimization of molecules via deep reinforcement learning
2019 · External reference
10.1021/acs.jcim.1c01341
10.1021/acs.jcim.1c01341 · External reference
Molecular design in synthetically accessible chemical space via deep reinforcement learning
10.1021/acsomega.0c04153 · 2020 · External reference
Unresolved reference
2018 · External reference
Zinc20—a free ultralarge-scale chemical database for ligand discovery
10.1021/acs.jcim.0c00675 · 2020 · External reference
10.1016/j.trechm.2020.11.004
10.1016/j.trechm.2020.11.004 · External reference
10.1016/j.drudis.2020.01.020
10.1016/j.drudis.2020.01.020 · External reference
10.1021/acs.jcim.0c00321
10.1021/acs.jcim.0c00321 · External reference
Dataset’s chemical diversity limits the generalizability of machine learning predictions
10.1186/s13321-019-0391-2 · 2019 · External reference
10.1002/minf.202100321
10.1002/minf.202100321 · External reference
Pubchem 2019 update: improved access to chemical data
10.1093/nar/gky1033 · 2019 · External reference
Unresolved reference
External reference
N-gram graph: Simple unsupervised representation for graphs, with applications to molecules
2019 · External reference
10.1145/3394486.3403237
10.1145/3394486.3403237 · 2020 · External reference
Self-supervised graph transformer on large-scale molecular data
2020 · External reference
Motif-based graph self-supervised learning for molecular property prediction
2021 · External reference
An effective self-supervised framework for learning expressive molecular global representations to drug discovery
10.1093/bib/bbab109 · 2021 · External reference
Unresolved reference
External reference
10.1145/3394486.3403168
10.1145/3394486.3403168 · 2020 · External reference
10.1145/3442381.3449822
10.1145/3442381.3449822 · 2021 · External reference
Unresolved reference
External reference
Unresolved reference
External reference
10.1007/978-3-030-73194-6_10
10.1007/978-3-030-73194-6_10 · 2021 · External reference
Unresolved reference
2019 · External reference
Generating diverse high-fidelity images with vq-vae-2
2019 · External reference
Unresolved reference
2020 · External reference
Mol-cyclegan: a generative model for molecular optimization
10.1186/s13321-019-0404-1 · 2020 · External reference
Unresolved reference
2017 · External reference
Inverse design of 3d molecular structures with conditional generative neural networks
10.1038/s41467-022-28526-y · 2022 · External reference
Unresolved reference
2020 · External reference
Autonomous molecule generation using reinforcement learning and docking to develop potential novel inhibitors
10.1038/s41598-020-78537-2 · 2020 · External reference
De novo generation of hit-like molecules from gene expression signatures using artificial intelligence
10.1038/s41467-019-13807-w · 2020 · External reference
10.1145/3442381.3449796
10.1145/3442381.3449796 · 2021 · External reference
10.1609/aaai.v36i7.20767
10.1609/aaai.v36i7.20767 · External reference
Unresolved reference
External reference
Unresolved reference
2019 · External reference
10.1021/ci400187y
10.1021/ci400187y · External reference
Unresolved reference
External reference
10.24963/ijcai.2021/309
10.24963/ijcai.2021/309 · External reference
10.1038/nrd823
10.1038/nrd823 · External reference
Exposure to polycyclic aromatic hydrocarbons with special focus on cancer
10.1016/s2221-1691(15)30003-4 · 2015 · External reference
A predictive model for toxicity effects assessment of biotransformed hepatic drugs using iterative sampling method
10.1038/srep38660 · 2016 · External reference
A rough set approach to feature selection based on ant colony optimization
10.1016/j.patrec.2009.10.013 · 2010 · External reference
10.1007/bf02977789
10.1007/bf02977789 · External reference
10.1016/s0006-2952(02)01055-9
10.1016/s0006-2952(02)01055-9 · External reference
A gene expression signature that predicts the future onset of drug-induced renal tubular toxicity
10.1080/01926230500321213 · 2005 · External reference
10.1039/c8mo00042e
10.1039/c8mo00042e · External reference
10.3390/ijms19082358
10.3390/ijms19082358 · External reference
An overview of machine learning and big data for drug toxicity evaluation
10.1021/acs.chemrestox.9b00227 · 2019 · External reference
10.1021/acs.jcim.1c00967
10.1021/acs.jcim.1c00967 · External reference
A novel heterogeneous network-based method for drug response prediction in cancer cell lines
2018 · External reference
Improving drug response prediction by integrating multiple data sources: matrix factorization, kernel and network-based approaches
10.1093/bib/bbz153 · 2021 · External reference
A review on compound-protein interaction prediction methods: data, format, representation and model, Computational and Structural
2021 · External reference
10.1016/j.coche.2019.08.004
10.1016/j.coche.2019.08.004 · External reference
Prediction of small molecules’ metabolic pathways based on functional group composition
10.2174/092986609788923374 · 2009 · External reference
Evolution of a series of peptidoleukotriene antagonists: Synthesis and structure-activity relationships of 1, 6-disubstituted indoles and indazoles
10.1021/jm00168a036 · 1990 · External reference
10.1021/acs.jmedchem.6b01287
10.1021/acs.jmedchem.6b01287 · External reference
Property-aware relation networks for few-shot molecular property prediction
2021 · External reference
Target prediction utilising negative bioactivity data covering large chemical space
10.1186/s13321-015-0098-y · 2015 · External reference
10.1093/bioinformatics/btv256
10.1093/bioinformatics/btv256 · External reference
Dropout: a simple way to prevent neural networks from overfitting
2014 · External reference
Unresolved reference
External reference
Unresolved reference
External reference
10.1093/bioinformatics/btr444
10.1093/bioinformatics/btr444 · External reference
10.1145/1390156.1390267
10.1145/1390156.1390267 · 2008 · External reference
Time-split cross-validation as a method for estimating the goodness of prospective prediction
10.1021/ci400084k · 2013 · External reference
Lit-pcba: An unbiased data set for machine learning and virtual screening
10.1021/acs.jcim.0c00155 · 2020 · External reference
10.1093/bib/bbac408
10.1093/bib/bbac408 · External reference
Improving chemical autoencoder latent space and molecular de novo generation diversity with heteroencoders
10.3390/biom8040131 · 2018 · External reference
