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pkCSM specifications


Unique identifier OMICS_13833
Name pkCSM
Interface Web user interface
Restrictions to use None
Input data A set of molecules.
Input format SMILES
Computer skills Basic
Stability Stable
Maintained Yes

Publication for pkCSM

pkCSM citations


Fragment Based Approach to Targeting Inosine 5′ monophosphate Dehydrogenase (IMPDH) from Mycobacterium tuberculosis

J Med Chem
PMCID: 5900554
PMID: 29547284
DOI: 10.1021/acs.jmedchem.7b01622

[…] her using Coot. Information regarding the crystallographic statistics can be found in . Protein–ligand interactions were analyzed using Arpeggio and CSM-Lig., Compound properties were evaluated using pkCSM. All figures made using Pymol (Schrodinger). […]


New role of phenothiazine derivatives as peripherally acting CB1 receptor antagonizing anti obesity agents

Sci Rep
PMCID: 5785958
PMID: 29374224
DOI: 10.1038/s41598-018-20078-w

[…] cking of the ligand in the active site of the CB1 receptor and by observing the interactions. Physicochemical and pharmacokinetic parameters were calculated by using Qikprop module of Maestro 9.0 and pkCSM. […]


Ensemble learning method for the prediction of new bioactive molecules

PLoS One
PMCID: 5766097
PMID: 29329334
DOI: 10.1371/journal.pone.0189538

[…] QSAR analysis, High Throughput Screening (HTS), and Absorption, Distribution, Metabolism, Elimination and Toxicity (ADMET) prediction []. Meanwhile, Pires et al. [] proposed a novel technique, called pkCSM, to develop predictive models for toxicity properties and small-molecule pharmacokinetics using graph-based signatures [].Ensembles have proven to be suitable in improving the performance of a p […]


A census of P. longum’s phytochemicals and their network pharmacological evaluation for identifying novel drug like molecules against various diseases, with a special focus on neurological disorders

PLoS One
PMCID: 5761900
PMID: 29320554
DOI: 10.1371/journal.pone.0191006

[…] Pharmacokinetic and toxicity properties of the compounds were studied using pKCSM which uses the graph-based structure signature method to predict a range of ADMET (Absorption, Distribution, Metabolism, Excretion and Toxicity) properties [].AutoDock 4.2 [] was used to carry o […]


Computer Aided Drug Design Applied to Marine Drug Discovery: Meridianins as Alzheimer’s Disease Therapeutic Agents

Mar Drugs
PMCID: 5742826
PMID: 29186912
DOI: 10.3390/md15120366

[…] model), compounds 1 and 2 cannot be evaluated because they are out of the applicability domain (OAD). All the analysed molecules have high permeability according to our proprietary model; while using pkCSM meridianin G and compounds 2 and 3 show low permeability values, but they are almost considered as high (>0.9). LogS values confirm good solubility in water and good bioavailability for each com […]


Evidence for Tissue Toxicity in BALB/c Exposed to a Long Term Treatment with Oxiranes Compared to Meglumine Antimoniate

Biomed Res Int
PMCID: 5535747
PMID: 28798938
DOI: 10.1155/2017/9840210

[…] s compounds and meglumine antimoniate was performed here. Pharmacokinetic parameters (absorption, distribution, metabolism, and excretion) and toxicological were tested using the web server platform “pkCSM: predicting small-molecule pharmacokinetic properties using graph-based signatures” (available in Data on absorption, distribution, metabolism, […]


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pkCSM institution(s)
Department of Biochemistry, University of Cambridge, Sanger Building, Cambridge, UK; Centro de Pesquisas Rene Rachou, Fundacao Oswaldo Cruz, Brazil
pkCSM funding source(s)
This work was supported by Newton Fund RCUK-CONFAP grant awarded by The Medical Research Council (MRC) and Fundaca̧o de Amparo à Pesquisa do Estado de Minas Gerais (FAPEMIG); Conselho Nacional de Desenvolvimento Cientifíco e Tecnologico (CNPq); Centro de Pesquisas ́ René Rachou (CPqRR/FIOCRUZ Minas); Brazil; NHMRC CJ Martin Fellowship [APP1072476]; University of Cambridge and The Wellcome Trust for facilities and support.

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