Research graph
References from Computational approaches in target identification and drug discovery. Local targets link to admitted publications; unresolved targets remain external evidence.
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10.1038/clpt.2013.181 · External reference
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Predicting molecular targets for small-molecule drugs with a ligand-based interaction fingerprint approach
2015 · External reference
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Construction of gene regulatory networks using biclustering and bayesian networks
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Unresolved reference
2011 · External reference
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10.1186/2041-1480-5-33 · 2014 · External reference
Low-frequency and rare exome chip variants associate with fasting glucose and type 2 diabetes susceptibility
2015 · External reference
10.1093/nar/gkv226
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Leveraging big data to transform target selection and drug discovery
10.1002/cpt.318 · 2015 · External reference
10.1021/jm010548w
10.1021/jm010548w · External reference
Synthesis and activity of new aryl- and heteroaryl-substituted pyrazole inhibitors of the transforming growth factor-β type i receptor kinase domain
10.1021/jm0205705 · 2003 · External reference
Successful shape-based virtual screening: the discovery of a potent inhibitor of the type I TGFβ receptor kinase (TβRI)
10.1016/j.bmcl.2003.09.028 · 2003 · External reference
In silico pharmacology: computer-aided methods could transform drug development
10.1016/j.chembiol.2008.05.001 · 2008 · External reference
Computational drug discovery
10.1038/aps.2012.109 · 2012 · External reference
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10.1021/ci3001277 · External reference
Pubchem substance and compound databases
10.1093/nar/gkv951 · 2015 · External reference
The development and validation of a novel virtual screening cascade protocol to identify potential serotonin 5-HT7R antagonists
10.1016/j.bmcl.2010.03.012 · 2010 · External reference
10.1002/cmdc.201100317
10.1002/cmdc.201100317 · External reference
Scaffold hopping through virtual screening using 2d and 3d similarity descriptors: ranking, voting, and consensus scoring
10.1021/jm050468i · 2006 · External reference
10.1016/j.bmcl.2015.08.040
10.1016/j.bmcl.2015.08.040 · External reference
Combination of ligand- and structure-based methods in virtual screening
10.1016/j.ddtec.2013.02.002 · 2013 · External reference
10.1021/ci9004173
10.1021/ci9004173 · External reference
Protein–ligand-based pharmacophores: generation and utility assessment in computational ligand profiling
10.1021/ci300083r · 2012 · External reference
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10.1093/bib/bbs043 · External reference
Predicting targeted polypharmacology for drug repositioning and multi- target drug discovery
10.2174/0929867311320130005 · 2013 · External reference
10.1126/science.331.6024.1542
10.1126/science.331.6024.1542 · External reference
Virtual compound screening in drug discovery
10.4155/fmc.12.19 · 2012 · External reference
10.1007/978-1-60327-429-6_17
10.1007/978-1-60327-429-6_17 · 2008 · External reference
Voltage gated calcium channels as targets for analgesics
10.2174/1568026054367610 · 2005 · External reference
Ligand-based virtual screening to identify new T-type calcium channel blockers
10.4161/chan.4999 · 2007 · External reference
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10.1007/978-1-61779-012-6_2 · External reference
mGluR5 antagonists: discovery, characterization and drug development
2008 · External reference
10.1124/mol.110.067207
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Identification of metabotropic glutamate receptor subtype 5 potentiators using virtual high-throughput screening
10.1021/cn9000389 · 2010 · External reference
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10.1039/c4md00216d · 2015 · External reference
10.1016/s0304-4165(00)00187-2
10.1016/s0304-4165(00)00187-2 · External reference
Proteochemometric modeling as a tool to design selective compounds and for extrapolating to novel targets
10.1039/c0md00165a · 2011 · External reference
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10.1016/j.bmcl.2005.05.102 · External reference
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10.1002/jcc.20035 · External reference
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10.1016/j.cpc.2008.05.008 · 2008 · External reference
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Assessing the performance of the MM/PBSA and MM/GBSA methods. 1. The accuracy of binding free energy calculations based on molecular dynamics simulations
10.1021/ci100275a · 2010 · External reference
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10.1023/a:1007930623000 · External reference
An approach to the application of free energy perturbation methods using molecular dynamics: applications to the transformations of CH3OH –>CH3CH3, H3O+ −>NH4 +, glycine –>alanine, and alanine-phenylalanine in aqueous solution and to H3O+(H2O)3–>NH4 +(H2O)3 in the gas phase
10.1021/ja00240a001 · 1987 · External reference
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10.1021/ja003834q · External reference
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10.1016/j.jmgm.2005.10.002
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Unresolved reference
2006 · External reference
10.1093/nar/gkg520
10.1093/nar/gkg520 · External reference
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10.1038/nchembio.962 · External reference
10.1021/ci400400m
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10.1016/j.cell.2015.04.011
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10.1002/jmr.1077
10.1002/jmr.1077 · External reference
Improved protein–ligand docking using GOLD
10.1002/prot.10465 · 2003 · External reference
10.1002/jcc.21256
10.1002/jcc.21256 · External reference
10.1002/jcc.21334
10.1002/jcc.21334 · External reference
Development and validation of a modular, extensible docking program: DOCK 5
10.1007/s10822-006-9060-4 · 2006 · External reference
10.1021/jm051256o
10.1021/jm051256o · External reference
Surflex: fully automatic flexible molecular docking using a molecular similarity-based search engine
10.1021/jm020406h · 2003 · External reference
Consensus docking: improving the reliability of docking in a virtual screening context
10.1021/ci300399w · 2013 · External reference
Extensive consensus docking evaluation for ligand pose prediction and virtual screening studies
10.1021/ci500424n · 2014 · External reference
10.1021/ci049885e
10.1021/ci049885e · External reference
10.1021/ci600246s
10.1021/ci600246s · External reference
Docking study yields four novel inhibitors of the protooncogene pim-1 kinase
10.1021/jm701248t · 2008 · External reference
Large-scale computational screening identifies first in class multitarget inhibitor of EGFR kinase and BRD4
10.1038/srep16924 · 2015 · External reference
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Fragment based discovery of a novel and selective PI3 kinase inhibitor
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