Drug-drug interaction prediction using PASS

Simultaneous use of the drugs may lead to undesirable Drug-Drug Interactions (DDIs) in the human body. Many DDIs are associated with changes in drug metabolism that performed by Drug-Metabolizing Enzymes (DMEs). In this case, DDI manifests itself as a result of the effect of one drug on the biotrans...

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Bibliographic Details
Published in:SAR and QSAR in environmental research 2019-09, Vol.30 (9), p.655-664
Main Authors: Dmitriev, A.V., Filimonov, D.A., Rudik, A.V., Pogodin, P.V., Karasev, D.A., Lagunin, A.A., Poroikov, V.V.
Format: Article
Language:English
Subjects:
Acceleration
Algorithms
Biotransformation
DDI
Drug interaction
Drug interactions
Drug metabolism
Drugs
Internet
Internet resources
Organic chemistry
PASS
pharmacokinetic
polypharmacy
PoSMNA
prediction
xenobiotics metabolism
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Summary:Simultaneous use of the drugs may lead to undesirable Drug-Drug Interactions (DDIs) in the human body. Many DDIs are associated with changes in drug metabolism that performed by Drug-Metabolizing Enzymes (DMEs). In this case, DDI manifests itself as a result of the effect of one drug on the biotransformation of other drug(s), its slowing down (in the case of inhibiting DME) or acceleration (in case of induction of DME), which leads to a change in the pharmacological effect of the drugs combination. We used OpeRational ClassificAtion (ORCA) system for categorizing DDIs. ORCA divides DDIs into five classes: contraindicated (class 1), provisionally contraindicated (class 2), conditional (class 3), minimal risk (class 4), no interaction (class 5). We collected a training set consisting of several thousands of drug pairs. Algorithm of PASS program was used for the first, second and third classes DDI prediction. Chemical descriptors called PoSMNA (Pairs of Substances Multilevel Neighbourhoods of Atoms) were developed and implemented in PASS software to describe in a machine-readable format drug substances pairs instead of the single molecules. The average accuracy of DDI class prediction is about 0.84. A freely available web resource for DDI prediction was developed ( http://way2drug.com/ddi/ ).
ISSN:1062-936X
1029-046X
DOI:10.1080/1062936X.2019.1653966