Orthologue chemical space and its influence on target prediction

scientific article published on 26 August 2017

Orthologue chemical space and its influence on target prediction is …
instance of (P31):
scholarly articleQ13442814

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P8978DBLP publication IDjournals/bioinformatics/MervinBKASFBEB18
P356DOI10.1093/BIOINFORMATICS/BTX525
P932PMC publication ID5870859
P698PubMed publication ID28961699

P50authorLewis H MervinQ43370881
Ola EngkvistQ43370883
P2093author name stringFredrik Svensson
Avid M Afzal
Ian Barrett
Mike A Firth
Krishna C Bulusu
Leen Kalash
P2860cites workIn silico methods to address polypharmacology: current status, applications and future perspectivesQ38689965
Carbonic anhydrase inhibitors. A general approach for the preparation of water-soluble sulfonamides incorporating polyamino-polycarboxylate tails and of their metal complexes possessing long-lasting, topical intraocular pressure-lowering properties.Q43925029
Evaluating virtual screening methods: good and bad metrics for the "early recognition" problem.Q51922697
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The ChEMBL bioactivity database: an updateQ27144224
Proteochemometric modelling coupled to in silico target prediction: an integrated approach for the simultaneous prediction of polypharmacology and binding affinity/potency of small moleculesQ27702464
Target prediction utilising negative bioactivity data covering large chemical spaceQ27902317
Global analysis of small molecule binding to related protein targetsQ28478884
Target prediction for an open access set of compounds active against Mycobacterium tuberculosisQ28534065
DisGeNET: a comprehensive platform integrating information on human disease-associated genes and variantsQ28584435
PubChem: a public information system for analyzing bioactivities of small moleculesQ28842768
In silico target predictions: defining a benchmarking data set and comparison of performance of the multiclass Naïve Bayes and Parzen-Rosenblatt windowQ30653633
Are phylogenetic trees suitable for chemogenomics analyses of bioactivity data sets: the importance of shared active compounds and choosing a suitable data embedding method, as exemplified on KinasesQ30713425
Chemogenomic approaches to drug discovery: similar receptors bind similar ligandsQ33285994
Making every SAR point count: the development of Chemistry Connect for the large-scale integration of structure and bioactivity dataQ34056842
Identifying novel adenosine receptor ligands by simultaneous proteochemometric modeling of rat and human bioactivity dataQ34349853
Estimating error rates in bioactivity databasesQ35026552
Protein homology reveals new targets for bioactive small moleculesQ35611201
Identification of orthologous target pairs with shared active compounds and comparison of organism-specific activity patternsQ35619832
Understanding Cytotoxicity and Cytostaticity in a High-Throughput Screening CollectionQ36115761
Global Mapping of Traditional Chinese Medicine into Bioactivity Space and Pathways Annotation Improves Mechanistic Understanding and Discovers Relationships between Therapeutic Action (Sub)classesQ36644164
TargetHunter: an in silico target identification tool for predicting therapeutic potential of small organic molecules based on chemogenomic databaseQ36910563
Tools for in silico target fishingQ38256258
In silico assessment of adverse drug reactions and associated mechanismsQ38566364
P275copyright licenseCreative Commons Attribution 4.0 InternationalQ20007257
P6216copyright statuscopyrightedQ50423863
P4510describes a project that usesscikit-learnQ1026367
P433issue1
P407language of work or nameEnglishQ1860
P1104number of pages8
P304page(s)72-79
P577publication date2018-01-01
P1433published inBioinformaticsQ4914910
P1476titleOrthologue chemical space and its influence on target prediction
P478volume34

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cites work (P2860)
Q92191163In Silico Characterization of Structural Distinctions between Isoforms of Human and Mouse Sphingosine Kinases for Accelerating Drug Discovery
Q64936713Leveraging heterogeneous data from GHS toxicity annotations, molecular and protein target descriptors and Tox21 assay readouts to predict and rationalise acute toxicity.
Q58586423Systemic neurotransmitter responses to clinically approved and experimental neuropsychiatric drugs
Q58586909Using Machine Learning to Predict Synergistic Antimalarial Compound Combinations With Novel Structures

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