Computational Methods in Toxicology and Pharmacology
Integrating Internet Resources
Ioannina, 23-27 June, 2019
A. Tsantili-Kakoulidou (Greece). Fraction Lipophilicity Index (FLI). A drug-like metric for orally administered ionizable drugs.
A.K. Saxena (India). ATP synthase inhibitors as anti-tubercular agents: QSAR studies in novel substituted quinolines.
G. Gini (Italy). Could deep learning in neural networks improve the QSAR models?
V. Poroikov (Russia). Online resource for prediction of multitarget anti-HIV agents.
E.V. Radchenko (Russia). Advanced neural network approach and online service for prediction and analysis of pharmacokinetic properties and toxicity of organic compounds.
U. Maran (Estonia). Best practices for the predictive model reporting - way towards transparency and reproducibility of in silico models.
V.M. Alves (USA). The Multi-Descriptor Read Across (MuDRA) as a novel computational approach for chemical toxicity prediction.
A. Szymoszek (Germany). Modeling of endocrine disrupting properties for regulatory purposes.
E. Benfenati (Italy). In silico models towards aromatase inhibition of conazoles.
H. Tzoupis (Greece). Gonadotropin releasing hormone and GnRH receptor: Structure and drug development prospects.
F. Lunghini (France). Predictive QSAR models to screen potential hazardous chemicals under REACH and applicability within the industrial context.
T. Puzyn (Poland). Computational tools for assessing the risk of ionic liquids before their use in new technologies.
A. Furuhama (Japan). Models for predicting fish early-life stage toxicity of general industrial chemicals.
A. Gajewicz (Poland). Acute aquatic toxicity of diverse industrial organic chemicals: Is there need for new in silico models?
K. Khan (India). Ecotoxicological QSAR modeling of organic chemicals against Pseudokirchneriella subcapitata.
A. Rudik (Russia). Analysis of the toxicity profiles of organic compounds taking into account their metabolism in the human body.
E. Aki-Yalcin (Turkey). Insight into mechanism of action of anticancer benzazoles.
K.T. No (Korea). CADD & CA protein design with Fragment MO (FMO).
V. Sulimov (Russia). Supercomputer docking with a large number of degrees of freedom.
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.
S.K. Chakravarti (USA). Progress and current status of QSAR based prediction of Ames mutagenicity.
I. Yalcin (Turkey). Structure-activity relationship analysis of some new benzazoles as hGSTP1-1 enzyme inhibitors.
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.
Poster session and Exhibition
J. Devillers (France). Toxicity profiling and prioritization of plant-derived antimalarial agents.
R.D. Clark (USA). Assessing prospective metabolite predictions for some novel antimalarials.
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.
Coffee Break and Poster Session/Exhibition
M. Saxena (India). QSAR and structure based docking of lethal factor protease inhibitors as potential anti anthrax agents.
E. Kritsi (Greece). New scaffolds with antifungal properties. The case of Aspergillus fumigatus.
O. Ozturk (Turkey). Molecular modeling studies of benzimidazoles as cholinesterase inhibitors.
K. Héberger (Hungary). Multi-level comparison of performance and optimization parameters for machine learning algorithms of classification models.
V.A. Palyulin (Russia). Hybrid machine learning / molecular modeling approaches for design of compounds with desired activity profile: application to Wnt pathway inhibitors.
P. Pogodin (Russia). Exploring bias in the selection of compounds for experimental testing to improve the (Q)SAR models.
D. Jereva (Bulgaria). On the applicability of intercriteria analysis to the performance of scoring functions in molecular modelling software packages.
S. Kiriakidi (Greece). Steered molecular dynamics simulations as a tool for revealing the drug binding mechanism of candesartan on angiotensin 1 receptor.
Coffee Break and Poster Session/Exhibition
M.H. Kim (Korea). An inefficient approach for efficient drug discovery: Chemistry-oriented synthesis of unprivileged drug scaffolds and target deconvolution.
M. Botta (Italy). Navigating the DDX3 protein to improve ligand selectivity.
T. Mavromoustakos (Greece). Molecular Interactions of Irbesartan complex with 2-hydroxypropyl-β-Cyclodextrine.
S. Yilmaz (Turkey). Investigation of binding interactions between some novel 1,4-benzoxazine derivatives and ATPase subunits of topoisomerase IV.
M. Zervou (Greece). New non-steroidal selective glucocorticoid receptor agonists.
M. Vračko (Slovenia). Characterization of the effect of nanoparticle exposure using proteomics data.
A. Afantitis (Greece). Innovative nano informatics models and tools for nanomaterials risk assessment and governance.
N. Fjodorova (Slovenia). The most important structural features of fullerene derivatives (FDs) nanoparticles affected their binding activity.
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.
D.K. Yadav (Korea). Insight into molecular dynamic studies of ROS in native and oxidized skin membrane.
D. Amanatidou (Greece). Docking assisted development of thiomorpholine and thiazolyl derivatives with PTP1b and DPP4 inhibitory action.
А.К. Boshkayeva (Republic of Kazakhstan). Structure modeling and property predictions of new piperidine and imidazole derivatives based on structure-property relationships.
Excursion (free for active participants and accompanying persons having registered)