Alexey Lagunin

Prof. Dr. Alexey Lagunin

Bioinformatics, Pirogov Russian National Research Medical University, Moscow, Moskva, Russia
orcid

Research Focus & Metrics

Academic Career Length

27Years (2000-Present)

(Calculated once Scilit publication data is synced: current year − year of first publication + 1)

Representative Publications

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28 May 2014 in Chemistry of Heterocyclic Compounds
Verified
Journal Article
Closed access
PDF file
DFDmitry Filimonov
Dmitry Filimonov
ALAlexey Lagunin
Alexey Lagunin
TGT. A. Gloriozova
T. A. Gloriozova
ARAnastasiya Rudik
Anastasiya Rudik
DDD. S. Druzhilovskii
D. S. Druzhilovskii
Vladimir Vassilievich PoroikovVladimir Vassilievich Poroikov
Vladimir Vassilievich Poroikov

1 August 2000 in Bioinformatics
Verified
Journal Article
Open access
PDF file
ALAlexey Lagunin
Alexey Lagunin
ASAlla Stepanchikova
Alla Stepanchikova
DFDmitry Filimonov
Dmitry Filimonov
Vladimir Vassilievich PoroikovVladimir Vassilievich Poroikov
Vladimir Vassilievich Poroikov
Summary: The concept of the biological activity spectrum was introduced to describe the properties of biologically active substances. The PASS (prediction of activity spectra for substances) software product, which predicts more than 300 pharmacological effects and biochemical mechanisms on the basis of the structural formula of a substance, may be efficiently used to find new targets (mechanisms) for some ligands and, conversely, to reveal new ligands for some biological targets. We have developed a WWW interface for the PASS software. A WWW server for the on-line prediction of the biological activity spectra of substances has been constructed. Availability: http://www.ibmh.msk.su/PASS/ Contact: pass@ibmh.msk.su

14 March 2011 in Molecular Informatics
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Journal Article
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ALAlexey Lagunin
Alexey Lagunin
AZAlexey Zakharov
Alexey Zakharov
DFDmitry Filimonov
Dmitry Filimonov
Vladimir Vassilievich PoroikovVladimir Vassilievich Poroikov
Vladimir Vassilievich Poroikov

30 September 2000 in Journal of Chemical Information and Computer Sciences
Verified
Journal Article
Closed access
Vladimir Vassilievich PoroikovVladimir Vassilievich Poroikov
Vladimir Vassilievich Poroikov
DFDmitry Filimonov
Dmitry Filimonov
YBYu. V. Borodina
Yu. V. Borodina
ALAlexey Lagunin
Alexey Lagunin
AKA. Kos
A. Kos

13 December 2002 in Journal of Chemical Information and Computer Sciences
Verified
Journal Article
Closed access
Vladimir Vassilievich PoroikovVladimir Vassilievich Poroikov
Vladimir Vassilievich Poroikov
DFDmitry Filimonov
Dmitry Filimonov
WIWolf-Dietrich Ihlenfeldt
Wolf-Dietrich Ihlenfeldt
TGTatyana A. Gloriozova
Tatyana A. Gloriozova
ALAlexey Lagunin
Alexey Lagunin
MNMarc C. Nicklaus
Marc C. Nicklaus

25 January 2018 in PLOS ONE
Verified
Journal Article
Open access
PDF file
ALAlexey Lagunin
Alexey Lagunin
VDVarvara I Dubovskaja
Varvara I Dubovskaja
ARAnastasiya Rudik
Anastasiya Rudik
PPPavel V Pogodin
Pavel V Pogodin
DDDmitry Druzhilovskiy
Dmitry Druzhilovskiy
VPVladimir V Poroikov
Vladimir V Poroikov
In silico methods of phenotypic screening are necessary to reduce the time and cost of the experimental in vivo screening of anticancer agents through dozens of millions of natural and synthetic chemical compounds. We used the previously developed PASS (Prediction of Activity Spectra for Substances) algorithm to create and validate the classification SAR models for predicting the cytotoxicity of chemicals against different types of human cell lines using ChEMBL experimental data. A training set from 59,882 structures of compounds was created based on the experimental data (IG50, IC50, and % inhibition values) from ChEMBL. The average accuracy of prediction (AUC) calculated by leave-one-out and a 20-fold cross-validation procedure during the training was 0.930 and 0.927 for 278 cancer cell lines, respectively, and 0.948 and 0.947 for cytotoxicity prediction for 27 normal cell lines, respectively. Using the given SAR models, we developed a freely available web-service for cell-line cytotoxicity profile prediction (CLC-Pred: Cell-Line Cytotoxicity Predictor) based on the following structural formula: http://way2drug.com/Cell-line/.