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Here we propose a novel approach to the prediction of pharmacokinetic properties, called pkCSM, which relies on graph-based signatures. These encode distance patterns between atoms and are used to represent the small molecule and to train predictive models.
Apr 10, 2015 · The approach, called pkCSM, also provides a platform for the analysis and optimization of pharmacokinetic and toxicity properties implemented in a user-friendly, freely available web interface (http://structure.bioc.cam.ac.uk/pkcsm), a valuable tool to help medicinal chemists find the balance between potency, safety, and pharmacokinetic ...
SwissADME. For information: We have changed the look and feel of our tool. However, we have NOT changed the underlying technologies and parameters. Consequently, this updated Web tool provides exactly the same results as the previous version.
May 14, 2015 · We have developed a novel approach (pkCSM) which uses graph-based signatures to develop predictive models of central ADMET properties for drug development. pkCSM performs as well or better than current methods.
pkCSM a machine-learning platform to predict small-molecule pharmacokinetic properties, which relies on distance/pharmacophore patterns encoded as graph-based signatures.
pkCSM: predicting small-molecule pharmacokinetic properties using graph-based signatures. Douglas E. V. Pires*, Tom L. Blundell and David B. Ascher*. *Correspondence: douglas.pires@cpqrr.fiocruz.br , dascher@svi.edu.au.
Apr 10, 2015 · This involves assessing the absorption, distribution, metabolism, excretion and toxicity (ADMET) properties of ATCTP harnessing pkCSM web tool (pkCSM (uq.edu. au) (Pires et al. 2015) and...
Mar 29, 2018 · While many of these are unfortunately not freely available, the recent development of pkCSM (http://structure.bioc.cam.ac.uk/pkcsm) has provided a new freely available tool to comprehensively characterize the pharmacokinetic and toxicity properties of your compounds of interest.
Aug 19, 2022 · The studied compounds' structures were converted to canonical SMILES files and then sent to the SwissADME and pkCSM webserver tools, which provide free access to different properties of...
Jan 12, 2023 · If confidentiality is an unnegotiable requirement, two options are available: pkCSM and SwissADME. pkCSM covers a larger range of parameters, at least one of each pharmacokinetic category, but has a lower predictive ability than SwissADME, which is extremely good at covering physicochemical and absorption properties.
