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References from DenovoProfiling: A webserver for de novo generated molecule library profiling. Local targets link to admitted publications; unresolved targets remain external evidence.
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New drugs cost US$2.6 billion to develop
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Automated De Novo drug design: are we nearly there yet?
10.1002/anie.201814681 · 2019 · External reference
Unresolved reference
External reference
10.1186/s13321-017-0235-x
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Application of generative autoencoder in De Novo molecular design
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Unresolved reference
External reference
10.1021/acs.jcim.0c01015
10.1021/acs.jcim.0c01015 · External reference
DeepScaffold: a comprehensive tool for scaffold-based de novo drug discovery using deep learning
10.1021/acs.jcim.9b00727 · 2020 · External reference
10.1039/d0sc03126g
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10.1038/s41587-019-0224-x
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10.1021/acs.jmedchem.9b01721
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10.1093/nar/gky1033 · 2019 · External reference
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10.1186/s13321-020-00442-7 · 2020 · External reference
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10.1186/s13321-019-0339-6 · 2019 · External reference
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10.1021/jm010520k · 2002 · External reference
ASDB: a resource for probing protein functions with small molecules
10.1093/bioinformatics/btw055 · 2016 · External reference
Identifying novel anti-osteoporosis leads with a chemotype-assembly approach
10.1021/acs.jmedchem.9b00517 · 2019 · External reference
Ligand- and structural-based discovery of potential small molecules that target the colchicine site of tubulin for cancer treatment
2020 · 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. 10. Predictions of P-glycoprotein inhibitors using recursive partitioning and naive bayesian classification techniques
10.1021/mp100465q · 2011 · External reference
Fingerprint-based in silico models for the prediction of P-glycoprotein substrates and inhibitors
10.1016/j.bmc.2012.03.045 · 2012 · External reference
10.1021/ci2001583
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10.1021/ci300367a · 2012 · External reference
In silico identification and mechanism exploration of hepatotoxic ingredients in traditional Chinese Medicine
10.3389/fphar.2019.00458 · 2019 · External reference
eMolTox: prediction of molecular toxicity with confidence
10.1093/bioinformatics/bty135 · 2018 · External reference
A deep learning approach to antibiotic discovery
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Efficiency of different measures for defining the applicability domain of classification models
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Fast, efficient fragment-based coordinate generation for Open Babel
10.1186/s13321-019-0372-5 · 2019 · External reference
Enhancing molecular shape comparison by weighted gaussian functions
10.1021/ci300601q · 2013 · External reference
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10.1093/bioinformatics/btu829 · 2015 · External reference
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10.1007/s11030-012-9403-0 · 2012 · External reference
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2019 · External reference
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