Selected references concerning PASS
Some Publications of
PASS Team:
Ivanov, S.M.,
Lagunin, A.A.,
Zakharov, A.V.,
Filimonov, D.A.,
Poroikov, V.V.
(2013) Computer
Search for Molecular
Mechanisms of
Ulcerogenic Action
of Non-Steroidal
Anti-Inflammatory
Drugs.
Biochemistry
(Moscow) Supplement
Series B: Biomedical
Chemistry 7:40–45.
link.
Korolev, S.P., Kondrashina, O.V., Druzhilovsky, D.S., Starosotnikov, A.M., Dutov, M.D., Bastrakov, M.A., Dalinger, I.L., Filimonov, D.A., Shevelev, S.A., Poroikov, V.V., Agapkina, Y.Y., Gottikh, M.B. (2013) Structural-Functional Analysis of 2,1,3-Benzoxadiazoles and Their N-oxides As HIV-1 Integrase Inhibitors. Acta Naturae 5:63–72. 23556131.
Lagunin, A.A., Gloriozova, T.A., Dmitriev, A.V., Volgina, N.E., Poroikov, V.V. (2013) Computer evaluation of drug interactions with P-glycoprotein. Bull. Exp. Biol. Med. 154:521–524. 23486596.
Zakharov, A.V., Peach, M.L., Sitzmann, M., Filippov, I.V., McCartney, H.J., Smith, L.H., Pugliese, A., Nicklaus, M.C. (2012) Computational tools and resources for metabolism-related property predictions. 2. Application to prediction of half-life time in human liver microsomes. Future Med. Chem. 4:1933–1944. 23088274.
Filz O.A., Poroikov
V.V. (2012). Design
of chemical
compounds with
desired properties
using fragment
libraries.
Russian Chemical
Reviews, 81
(2), 158-174.
Turpion
Eleftheriou P.,
Geronikaki A.,
Hadjipavlou-Litina
D., Vicini P., Filz
O., Filimonov D.,
Poroikov V.,
Chaudhaery S.S., Roy
K.K., Saxena A.
(2011).
Fragment-based
design, docking,
synthesis,
biological
evaluation and
structure-activity
relationships of
2-benzo/benzisothiazolimino-5-aryliden-4-thiazolidinones
as
cycloxygenase/lipoxygenase
inhibitors. Eur.
J. Med. Chem.,
2012,47 (1),
111-124.
PubMed
Goel R.K., Singh D.,
Lagunin A., Poroikov
V. (2011).
PASS-assisted
exploration of new
therapeutic
potential of natural
products. Med.
Chem. Res., 20
(9), 1509-1514.
Springerlink
Kryzhanovsky S.A.,
Salimov R.M.,
Lagunin A.A.,
Filimonov D.A.,
Gloriozova T.A.,
Poroikov V.V.
(2011). Nootropic
action of some
antihypertensive
drugs: computational
prediction and
experimental
testing.
Pharm.-Chem. J.,
45 (10), 25-31.
Springerlink
Kokurkina G.V.,
Dutov M.D., Shevelev
S.A., Popkov S.V.,
Zakharov A.V.,
Poroikov V.V.
(2011). Synthesis,
antifungal activity
and QSAR study of
2-arylhydroxynitroindoles.
Eur. J. Med.
Chem., 46 (9),
4374-4382.
PubMed
Lagunin A., Zakharov
A., Filimonov D.,
Poroikov V. (2011).
QSAR Modelling of
Rat Acute Toxicity
on the Basis of PASS
Prediction.
Molecular
Informatics, 30
(2-3), 241-250.
Wiley
Prasad Y.R., Raja
Sekhar K.K.,
Shankarananth V.,
Sireesha G., Swetha
Harika K., Poroikov
V. (2011). Synthesis
and in silico
biological activity
evaluation of some
1,3,5-Trisubstituted
-2-pyrazolines.
Journal of Pharmacy
Research, 4
(2), 558-560.
Journal of Pharmacy
Research
Lagunin A.,
Filimonov D.A.,
Poroikov V.V.В
(2010).
Multi-targeted
natural products
evaluation based on
biological activity
prediction with
PASS. Cur.В
Phar. Des., 16
(15), 1703-1717.
PubMed
Poroikov V.V., Filimonov D.A., Gloriozova T.A., Lagunin A.A., Druzhilovsky D.S., Stepanchikova A.V.В (2009). Computer-aided prediction of biological activity spectra for substances: virtual chemogenomics. The Herald of Vavilov Society for Genecitists and Breeding Scientists, 13 (1) 137-143 (Rus).
Lagunin A., Filimonov D., Zakharov A., Xie W., Huang Y., Zhu F., Shen T., Yao J., Poroikov V.В (2009). Computer-Aided Prediction of Rodent Carcinogenicity by PASS and CISOC-PSCT. QSAR and Combinatorial Science, 28 (8) 806-810.
Geronikaki A.,
Vicini P., Dabarakis
N., Lagunin A.,
Poroikov V., Dearden
J., Modarresi H.,
Hewitt M.,
Theophilidis
G.(2009). Evaluation
of the local
anaesthetic activity
of
3-aminobenzo[d]isothiazole
derivatives using
the rat sciatic
nerve model.
Eur. J. Med. Chem.,
44 (2), 473-481.
PubMed
Filimonov D.A., Poroikov V.V.В (2008). Probabilistic approach in activity prediction. In: Chemoinformatics Approaches to Virtual Screening. Eds. Alexandre Varnek and Alexander Tropsha. Cambridge (UK): RSC Publishing, p.182-216.
Geronikaki A.,
Druzhilovsky D.,
Zakharov A.,
Poroikov V.В (2008).
Computer-aided
predictions for
medicinal chemistry
via Internet.
SAR and QSAR in
Environ. Res.,
19(1 & 2), 27-38.
PubMed
Filz O., Lagunin A.,
Filimonov D.,
Poroikov V.В (2008).
Computer-aided
prediction of
QT-prolongation.
SAR and QSAR in
Environ. Res.,
19 (1 & 2), 81-90.
PubMed
Geronikaki A.A.,
Lagunin A.A.,
Hadjipavlou-Litina
D.I., Elefteriou
P.T., Filimonov
D.A., Poroikov V.V.,
Alam I., Saxena
A.K.В (2008).
Computer-aided
discovery of
anti-inflammatory
thiazolidinones with
dual
cyclooxygenase/lipoxygenase
inhibition. J.
Med. Chem., 51
(6), 1601-1609.
PubMed
Poroikov V.,
Filimonov D.,
Lagunin A.,
Gloriozova T.,
Zakharov A.В (2007).
PASS: Identification
of probable targets
and mechanisms of
toxicity.В SAR &
QSAR in
Environmental
Research, 18
(1-2), 101-110.
PubMed
Filimonov D.A., Poroikov V.V.В (2006). Prediction of biological activity spectra for organic compounds. Russian Chemical Journal, 50 (2), 66-75.
Poroikov V.V., Filimonov D.A., Gloriozova T.A., Lagunin A.A.В (2006). Computer prediction of biological activity spectra for nitrogen-containing organic compounds. In: Nitrogen-Containing Heterocycles, M.: ICSPF, p.109-120.
Lagunin A.A.,
Dearden J.,
Filimonov D.A.,
Poroikov V.V.В
(2005).
Computer-aided
rodent
carcinogenicity
prediction.
Mutation Research,
586В (2), 138-146.
PubMed
Poroikov V., Filimonov D.В (2005). PASS: Prediction of Biological Activity Spectra for Substances. In: Predictive Toxicology. Ed. by Christoph Helma. Taylor & Francis, 459-478.
Dembitsky V.M.,
Gloriozova T.A.,
Poroikov V.V.В
(2005). Novel
antitumor agents:
marine sponge
alkaloids, their
synthetic analogues
and derivatives.
Mini-Reviews in
Medicinal Chemistry,
5 (3), 319-336.
PubMed
Geronikaki A.,
Dearden J.,
Filimonov D.,
Galaeva I., Garibova
T., Gloriozova T.,
Krajneva V., Lagunin
A., Macaev F.,
Molodavkin G.,
Poroikov V.,
Pogrebnoi S.,
Shepeli F., Voronina
T., Tsitlakidou M.,
Vlad L.В (2004).
Design of new
cognition enhancers:
from computer
prediction to
synthesis and
biological
evaluation. J.
Med. Chem.,
47(11), 2870-2876.
PubMed
Geronikaki A.,
Babaev E., Dearden
J., Dehaen W.,
Filimonov D.,
Galaeva I., Krajneva
V., Lagunin A.,
Macaev F.,
Molodavkin G.,
Poroikov V.,
Saloutin V.,
Stepanchikova A.,
Voronina T.В (2004).
Design of new
anxiolytics: from
computer prediction
to synthesis and
biological
evaluation.
Bioorg. Med. Chem.,
12 (24), 6559-6568.
PubMed
Poroikov V.V.,
Filimonov D.A.,
Ihlenfeldt W.-D.,
Gloriozova T.A.,
Lagunin A.A.,
Borodina Yu.V.,
Stepanchikova A.V.,
Nicklaus M.C.В
(2003). PASS
Biological Activity
Spectrum Predictions
in the Enhanced Open
NCI Database
Browser. J.
Chem. Inform.
Comput. Sci.,
43 (1) 228-236.
PubMed
Stepanchikova A.V.,
Lagunin A.A.,
Filimonov D.A.,
Poroikov V.V.В
(2003). Prediction
of biological
activity spectra for
substances:
Evaluation on the
diverse set of
drug-like
structures.
Current Med. Chem.,
10 (3), 225-233.
PubMed
Lagunin A.A.,
Gomazkov O.A.,
Filimonov D.A.,
Gureeva T.A.,
Dilakyan E.A.,
Kugaevskaya E.V.,
Elisseeva Yu.E.,
Solovyeva N.I.,
Poroikov V.V.В
(2003).
Computer-aided
selection of
potential
antihypertensive
compounds with dual
mechanisms of
action. J. Med.
Chem., 46 (15),
3326-3332.
PubMed
Borodina Yu., Sadym
A., Filimonov D.,
Blinova V., Dmitriev
A., Poroikov V.В
(2003). Predicting
biotransformation
potential from
molecular structure.
J. Chem. Inform.
Comput. Sci.,
43 (5), 1636-1646.
PubMed
Sadym A., Lagunin
A., Filimonov D.,
Poroikov V.В (2003).
Prediction of
biological activity
spectra via
Internet. SAR
and QSAR in
Environmental
Research, 14
(5-6), 339-347.
PubMed
Geronikaki A.,
Lagunin A., Poroikov
V., Filimonov D.,
Hadjipavlou-Litina
D., Vicini P.В
(2002). Computer
aided prediction of
biological activity
spectra: evaluating
versus known and
predicting of new
activities for
thiazole derivative.
SAR and QSAR in
Environmental
Research, 13
(3/4), 457-471.
PubMed
Poroikov V.V.,
Filimonov D.A.В
(2002). How to
acquire new
biological
activities in old
compounds by
computer prediction.
J. Comput. Aid.
Molec. Des.,
16В (11),819-824.
PubMed
Anzali S., Barnickel
G., Cezanne B., Krug
M., Filimonov D.,
Poroikov V.В (2001).
Discriminating
between drugs and
nondrugs by
Prediction of
Activity Spectra for
Substances (PASS).
J. Med. Chem.,
44 (15), 2432-2437.
PubMed
Poroikov V., Akimov
D., Shabelnikova E.,
Filimonov D.В
(2001). Top 200
medicines: can new
actions be
discovered through
computer-aided
prediction? SAR
and QSAR in
Environmental
Research, 12
(4), 327-344.
PubMed
Poroikov V., Filimonov D.В (2001). Computer-aided prediction of biological activity spectra. Application for finding and optimization of new leads. Rational Approaches to Drug Design, Eds. H.-D. Holtje, W.Sippl, Prous Science, Barcelona, p.403-407.
Lagunin A.,
Stepanchikova A.,
Filimonov D.,
Poroikov V.В (2000).
PASS: prediction of
activity spectra for
biologically active
substances.
Bioinformatics, 16
(8), 747-748.
PubMed
Poroikov V.V.,
Filimonov D.A.,
Borodina Yu. V.,
Lagunin A.A., Kos
A.В (2000).
Robustness of
biological activity
spectra predicting
by computer program
PASS for
non-congeneric sets
of chemical
compounds. J.
Chem. Inform.
Comput. Sci.,
40 (6), 1349-1355.
PubMed
Martynova N.B.,
Filimonov D.A.,
Poroikov V.V.В
(2000). Computer
prediction of
biological activity
spectrum for low
molecular weight
peptides and
peptidmimetics.
Russian Journal of
Bioorganic
Chemistry, 26
(5), 297-305.
SpringerLink
Geronikaki A., Poroikov V., Hadjipavlou-Litina D., Filimonov D., Lagunin A., Mgonzo R.В (1999). Computer aided predicting the biological activity spectra and experimental testing of new thiazole derivatives. Quant. Struct.-Activ. Relationships, 18 (1), 16-25.
Filimonov D.,
Poroikov V.,
Borodina Yu.,
Gloriozova T.В
(1999). Chemical
Similarity
Assessment through
multilevel
neighborhoods of
atoms: definition
and comparison with
the other
descriptors. J.
Chem. Inf. Comput.
Sci.
39:666-670.
ACS Journals
Gloriozova T.A.,
Filimonov D.A.,
Lagunin A.A.,
Poroikov V.V.В
(1998) Evaluation of
computer system for
prediction of
biological activity
PASS on the set of
new chemical
compounds.
Pharmaceutical
Chemistry Journal,
32 (12), 658-664.
SpringerLink
Trapkov V.A.,
Budunova A.P.,
Burova O.A.,
Filimonov D.A.,
Poroikov V.V
Discovery of new
antiulcer agents by
computer aided
prediction of
biological
activity.(1997)
Problems in Medical
Chemistry (Moscow),
43 (1), 41-57.
PubMed
Filimonov D.A., Poroikov V.V.В (1996). PASS: computerized prediction of biological activity spectra for chemical substances. In: Bioactive Compound Design: Possibilities for Industrial Use, BIOS Scientific Publishers, Oxford (UK), p.47-56.
Borodina Yu.V.,
Filimonov D.A.,
Poroikov V.V.(1996).
Computer-aided
prediction of
prodrug activity
using the PASS
system.
Pharmaceutical
Chemistry Journal,
30 (12), 760-763.
SpringerLink
Filimonov D.A.,
Poroikov V.V.,
Karaicheva E.I.
Kazarian R.K.,
Budunova A.P.,
Mikhailovskii E.M.,
Rudnitskikh A.V.,
Goncharenko L.V.,
Burov Yu.V.В (1995)
Computer-Aided
Prediction of
Biological Activity
Spectra of Chemical
Substances on the
Basis of Their
Structural Formulae:
Computerized System
PASS. Experimental
and Clinical
Pharmacology (Rus),
58 (2), 56-62.
PubMed
Poroikov V.V., Filimonov D.A., Boudunova A.P.В (1993) Comparison of the Results of Prediction of the Spectra of Biological Activity of Chemical Compounds by Experts and the PASS System. Automatic Documentation and Mathematical Linguistics. Allerton Press, Inc., 27 (3), 40-43.
Burov Yu.V., Poroikov V.V., Korolchenko L.V.В (1990) National system for registration and biological testing of chemical compounds: facilities for new drugs search. Bull. Natl. Center for Biologically Active Compounds (Rus.), Issue 1, 4-25.
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screening to
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derivatives, their
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Potikha L.M.,
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Ojha P.K., Mitra I.,
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