PDF version of:

• the program
• the abstract book

Sunday 23 June

10.00-18.00

Registration

Monday 24 June

08.30-10.00

Registration

10.00-10.30

Opening Ceremony

J. Devillers (France) and A. Geronikaki (Greece)

Opening Lectures

(Chairpersons: J. Devillers and A. Geronikaki)

10.30-11.00

A. Tsantili-Kakoulidou (Greece). Fraction Lipophilicity Index (FLI). A drug-like metric for orally administered ionizable drugs.

11.00-11.30

A.K. Saxena (India). ATP synthase inhibitors as anti-tubercular agents: QSAR studies in novel substituted quinolines.

11.30-12.00

G. Gini (Italy). Could deep learning in neural networks improve the QSAR models?

12.00-14.00

Lunch

Internet Tools and Databases

(Chairpersons: K.T. No and T. Puzyn)

14.00-14.30

V. Poroikov (Russia). Online resource for prediction of multitarget anti-HIV agents.

14.30-15.00

E.V. Radchenko (Russia). Advanced neural network approach and online service for prediction and analysis of pharmacokinetic properties and toxicity of organic compounds.

15.00-15.30

U. Maran (Estonia). Best practices for the predictive model reporting - way towards transparency and reproducibility of in silico models.

15.30-15.50

V.M. Alves (USA). The Multi-Descriptor Read Across (MuDRA) as a novel computational approach for chemical toxicity prediction.

15.50-16.30

Coffee Break

Endocrine Targets

(Chairpersons: A. Furuhama and M. Vracko)

16.30-17.00

A. Szymoszek (Germany). Modeling of endocrine disrupting properties for regulatory purposes.

17.00-17.30

E. Benfenati (Italy). In silico models towards aromatase inhibition of conazoles.

17.30-17.50

H. Tzoupis (Greece). Gonadotropin releasing hormone and GnRH receptor: Structure and drug development prospects.

19.15-22.30

Welcome Reception

Tuesday 25 June

Environmental QSAR I

(Chairpersons: U. Maran and E. Benfenati)

09.00-09.30

F. Lunghini (France). Predictive QSAR models to screen potential hazardous chemicals under REACH and applicability within the industrial context.

09.30-10.00

T. Puzyn (Poland). Computational tools for assessing the risk of ionic liquids before their use in new technologies.

10.00-10.30

A. Furuhama (Japan). Models for predicting fish early-life stage toxicity of general industrial chemicals.

10.30-11.15

Coffee Break

Environmental QSAR II

(Chairpersons: N. Fjodorova and R.D. Clark)

11.15-11.35

A. Gajewicz (Poland). Acute aquatic toxicity of diverse industrial organic chemicals: Is there need for new in silico models?

11.35-11.55

K. Khan (India). Ecotoxicological QSAR modeling of organic chemicals against Pseudokirchneriella subcapitata.

11.55-12.15

A. Rudik (Russia). Analysis of the toxicity profiles of organic compounds taking into account their metabolism in the human body.

12.15-14.00

Lunch

QSAR and Drug Discovery I

(Chairpersons: A.K. Saxena and M.H. Kim)

14.00-14.30

E. Aki-Yalcin (Turkey). Insight into mechanism of action of anticancer benzazoles.

14.30-15.00

K.T. No (Korea). CADD & CA protein design with Fragment MO (FMO).

15.00-15.30

V. Sulimov (Russia). Supercomputer docking with a large number of degrees of freedom.

15.30-15.50

P. Kamsri (Thailand). In silico study directed towards identification the key structural feature of GyrB inhibitors targeting MTB DNA Gyrase: HQSAR, CoMSIA and molecular dynamics simulations.

15.50-16.15

Coffee Break

QSAR and Drug Discovery II

(Chairpersons: T. Mavromoustakos and V. Sulimov)

16.15-16.45

S.K. Chakravarti (USA). Progress and current status of QSAR based prediction of Ames mutagenicity.

16.45-17.15

I. Yalcin (Turkey). Structure-activity relationship analysis of some new benzazoles as hGSTP1-1 enzyme inhibitors.

17.15-17.35

I. Hdoufane (Morocco). Impact assessment of singular value decomposition linear regression model on QSAR modelling: A case study for predicting HIV-1 and HCV biological activities.

17.35-19.35

Poster session and Exhibition

Wednesday 26 June

QSAR and Drug Discovery III

(Chairpersons: E. Aki-Yalcin and V.A. Palyulin)

09.00-09.30

J. Devillers (France). Toxicity profiling and prioritization of plant-derived antimalarial agents.

09.30-10.00

R.D. Clark (USA). Assessing prospective metabolite predictions for some novel antimalarials.

10.00-10.30

A. Geronikaki (Greece). Substituted N-morpholino-5-oxo-2,3,5,9b-tetrahydrothiazolo[2,3-a]isoindole-3-carboxamide derivatives with antimicrobial activity and docking assisted prediction of the mechanism of their antibacterial and antifungal properties.

10.30-11.15

Coffee Break and Poster Session/Exhibition

QSAR and Drug Discovery IV

(Chairpersons: M. Botta and P. Eleftheriou)

11.15-11.35

M. Saxena (India). QSAR and structure based docking of lethal factor protease inhibitors as potential anti anthrax agents.

11.35-11.55

E. Kritsi (Greece). New scaffolds with antifungal properties. The case of Aspergillus fumigatus.

11.55-12.15

O. Ozturk (Turkey). Molecular modeling studies of benzimidazoles as cholinesterase inhibitors.

12.15-14.00

Lunch

Fundamentals in QSAR and Drug Design

(Chairpersons: G. Gini and V. Poroikov)

14.00-14.30

K. Héberger (Hungary). Multi-level comparison of performance and optimization parameters for machine learning algorithms of classification models.

14.30-15.00

V.A. Palyulin (Russia). Hybrid machine learning / molecular modeling approaches for design of compounds with desired activity profile: application to Wnt pathway inhibitors.

15.00-15.20

P. Pogodin (Russia). Exploring bias in the selection of compounds for experimental testing to improve the (Q)SAR models.

15.20-15.40

D. Jereva (Bulgaria). On the applicability of intercriteria analysis to the performance of scoring functions in molecular modelling software packages.

15.40-16.00

S. Kiriakidi (Greece). Steered molecular dynamics simulations as a tool for revealing the drug binding mechanism of candesartan on angiotensin 1 receptor.

16.00-16.45

Coffee Break and Poster Session/Exhibition

QSAR and Drug Discovery V

(Chairpersons: K. Héberger and E.V. Radchenko)

16.45-17.15

M.H. Kim (Korea). An inefficient approach for efficient drug discovery: Chemistry-oriented synthesis of unprivileged drug scaffolds and target deconvolution.

17.15-17.45

M. Botta (Italy). Navigating the DDX3 protein to improve ligand selectivity.

17.45-18.15

T. Mavromoustakos (Greece). Molecular Interactions of Irbesartan complex with 2-hydroxypropyl-β-Cyclodextrine.

18.15-18.35

S. Yilmaz (Turkey). Investigation of binding interactions between some novel 1,4-benzoxazine derivatives and ATPase subunits of topoisomerase IV.

18.35-18.55

M. Zervou (Greece). New non-steroidal selective glucocorticoid receptor agonists.

19.30-23.00

Gala Dinner

Thursday 27 June

Nano QSAR

(Chairpersons: J.P. Doucet and P. Zoumpoulakis)

09.00-09.30

M. Vračko (Slovenia). Characterization of the effect of nanoparticle exposure using proteomics data.

09.30-10.00

A. Afantitis (Greece). Innovative nano informatics models and tools for nanomaterials risk assessment and governance.

10.00-10.30

N. Fjodorova (Slovenia). The most important structural features of fullerene derivatives (FDs) nanoparticles affected their binding activity.

10.30-11.00

Coffee Break

QSAR and Drug Discovery VI

(Chairpersons: I. Yalcin and A. Tsantili-Kakoulidou)

11.00-11.30

P. Eleftheriou (Greece). Use of docking analysis for the prediction of activity and rational development of multitarget anti-HIV drugs. Application in substituted (benzo[d]thiazole-2-y-imino)-5-aryliden-thiazolidin-4-ones and chromenones.

11.30-11.50

D.K. Yadav (Korea). Insight into molecular dynamic studies of ROS in native and oxidized skin membrane.

11.50-12.10

D. Amanatidou (Greece). Docking assisted development of thiomorpholine and thiazolyl derivatives with PTP1b and DPP4 inhibitory action.

12.10-12.30

А.К. Boshkayeva (Republic of Kazakhstan). Structure modeling and property predictions of new piperidine and imidazole derivatives based on structure-property relationships.

12.30-13.45

Lunch

14.00-18.00

Excursion (free for active participants and accompanying persons having registered)