Computer-aided prediction of xenobiotics toxicity

COMPUTER-AIDED PREDICTION OF XENOBIOTICS TOXICITY Reporters: Zinchenko T.O., Nebesna T.Yu. Scientific advisers: prof. I. S. Chekman, prof. O.P. Javorovsky National O.O. Bogomolets Medical University Department of pharmacology and clinical pharmacology Chief of department: prof. I.S. Chekman Department of hygiene of work Chief of department: prof. O.P. Javorovsky

[object Object],[object Object],[object Object]

The aim of toxicology ,[object Object]

Toxicity kinds : Toxicity kinds : Toxic effect : Specific toxicity : Acute Toxicity Reversible toxic effect Carcinogenicity, Genetic toxicity (mutagenicity), Teratogenicity, Hematotoxicity, Nephrotoxicity, Cardiotoxicity, Immunotoxicity, Hepatotoxicity, Neurotoxicity, Irritation skins Subchronic Toxicity Irreversible toxic effect Chronic Toxicity

Researches QSAR in toxicology of relation to such biological objects:

QSAR (quantitative structure-activity relationship ) ,[object Object]

Benefits of Using QSAR Modeling ,[object Object],[object Object],[object Object],[object Object],[object Object]

The aim of QSAR method : ,[object Object],Biological Activity Physico-Chemical & Structural Properties + (Statistical) Relationship Prediction Method (Q)SAR Evaluation Toxicology Pharmacology Calculated properties Measured properties ADME Validation

Computational Predictive Toxicology ,[object Object],[object Object],Trans-formed Toxicity Data Chemical Structure Data QSAR Toxicity Response Predictions Toxicity Dose Data Chemical Structure Data QSAR Toxicity Dose Predictions

Molecular Descriptor ,[object Object],[object Object],[object Object],[object Object],[object Object],[object Object]

Types of Descriptors ,[object Object],[object Object],[object Object],[object Object],[object Object]

3D-QSAR: CoMFA Co mparative M olecular F ield A nalysis ,[object Object],[object Object],[object Object]

QSAR model : ,[object Object],[object Object],[object Object],[object Object],E orig Energy of the initial organ phosphorus compound E met Energy metabolite NASA Neural Approach to structure-activity E s203op Energy ? E pls Energy? E s203op  agd Energy? E alg Energy CoMFA Comparative Molecular Field Analysis

Programs for toxicity forecasting : Programs Designer DEREK LASHA Limited, http://www.Ihasalimited.org Oncologic LogiChem Inc., http://www.logichem.com HazarExpert CompuDrug, http://www.compudrug.com/hazar TOPKAT Accelrys Inc., http://www.accelrys.com/products/topcat MCASE, CASE,CASETOX MultiCASE Inc., http://www.multicase.com

Programs for toxicity forecasting : Programs Designer ToxScope LeadScope Inc., http://www.leadscope.cjm/products/txs.htm ToxFilter Pharma Algorithms Inc., http://www.Ap-algorithms.com_filter.htm ECOSAR U.S.Environmental Protection Agency. http://www.epa.gov/oppt/newchems/tools/21ecosar.htm ToxExpress System Gene Logic, http://www.genelogic.com ZINC+ OpenEye http://ww.zinc.docking.org ; http://www.eyesopen.com/

PASS(Prediction of Activity Spectra for Substances) ,[object Object],[object Object],[object Object],[object Object],PASSDEMO.ZIP

Computer-aided prediction of xenobiotics toxicity

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Computer-aided prediction of xenobiotics toxicity