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Computer modeling of blood brain barrier permeability for physiologically active compounds. Computer search for molecular mechanisms of ulcerogenic action of non-steroidal anti-inflammatory drugs. Bulletin of Experimental Biology and Medicine, 4 , Choudhary K. Ameliorative effect of Curcumin on seizure severity, depression like behavior, learning and memory deficit in post-pentylenetetrazole-kindled mice.

European Journal of Pharmacology, , Zakharov A. Quantitative prediction of antitarget interaction profiles for chemical compounds. Chemical Research in Toxicology, 25 11 , Filz O. Design of chemical compounds with desired properties using fragment libraries. Russian Chemical Reviews, 81 2 , Eleftheriou P. European Journal of Medicinal Chemistry, , 47 1 , PASS-assisted exploration of new therapeutic potential of natural products. Kryzhanovsky S. Nootropic action of some antihypertensive drugs: computational prediction and experimental testing.

Kokurkina G. Synthesis, antifungal activity and QSAR study of 2-arylhydroxynitroindoles. Molecular Informatics, 30 , Prasad Y. Synthesis and in silico biological activity evaluation of some 1,3,5-Trisubstituted pyrazolines. Journal of Pharmacy Research, 4 2 , Computer-aided prediction of biological activity spectra for substances: virtual chemogenomics. Evaluation of the local anaesthetic activity of 3-aminobenzo[d]isothiazole derivatives using the rat sciatic nerve model. Koborova O. In silico method for identification of promising anticancer drug targets. Probabilistic approach in activity prediction.

In: Chemoinformatics Approaches to Virtual Screening. Alexandre Varnek and Alexander Tropsha. Computer-aided predictions for medicinal chemistry via Internet. Computer-aided prediction of QT-prolongation. PASS: Identification of probable targets and mechanisms of toxicity. Prediction of biological activity spectra for organic compounds. Russian Chemical Journal , 50 2 , Computer prediction of biological activity spectra for nitrogen-containing organic compounds.

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Stepanchikova A. Prediction of biological activity spectra for substances: Evaluation on the diverse set of drug-like structures. Current Med. Computer-aided selection of potential antihypertensive compounds with dual mechanisms of action. Borodina Yu. Predicting biotransformation potential from molecular structure. Sadym A. Prediction of biological activity spectra via Internet. Computer aided prediction of biological activity spectra: evaluating versus known and predicting of new activities for thiazole derivative. How to acquire new biological activities in old compounds by computer prediction.

Anzali S. Top medicines: can new actions be discovered through computer-aided prediction? Computer-aided prediction of biological activity spectra. Application for finding and optimization of new leads. Rational Approaches to Drug Design, Eds. Holtje, W. Sippl, Prous Science, Barcelona, p. PASS: prediction of activity spectra for biologically active substances. Bioinformatics, 16 8 , Robustness of biological activity spectra predicting by computer program PASS for non-congeneric sets of chemical compounds. Martynova N. Computer prediction of biological activity spectrum for low molecular weight peptides and peptidomimetics.

Russian Journal of Bioorganic Chemistry, 26 5 , Relationships, 18 1 , Chemical Similarity Assessment through multilevel neighborhoods of atoms: definition and comparison with the other descriptors. Gloriozova T. Pharmaceutical Chemistry Journal, 32 12 , Trapkov V. V Discovery of new antiulcer agents by computer aided prediction of biological activity.

PASS: computerized prediction of biological activity spectra for chemical substances. Computer-aided prediction of prodrug activity using the PASS system. Pharmaceutical Chemistry Journal, 30 12 , Kazarian R. Experimental and Clinical Pharmacology Rus , 58 2 , Automatic Documentation and Mathematical Linguistics.

Allerton Press, Inc. Burov Yu. Center for Biologically Active Compounds Rus. Afzal A. A multi-label approach to target prediction taking ligand promiscuity into account. Journal of Cheminformatics, , 7 1 , Chen B. Journal of Hazardous Materials, , , PubChem atom environments. Kaserer T. Prospective performance evaluation of selected common virtual screening tools. Case study: Cyclooxygenase COX 1 and 2. European Journal of Medicinal Chemistry, , 96, Jamuna S. Confertin and scopoletin from leaf and root extracts of Hypochaeris radicata have anti-inflammatory and antioxidant activities.

Industrial Crops and Products, , 70, Grienke U. Accessing biological actions of Ganoderma secondary metabolites by in silico profiling. Phytochemistry, , , Patel H. Bioorganic and Medicinal Chemistry Letters, , 25 9 , Paricharak S. Meena P. Synthesis, biological evaluation and molecular docking study of novel piperidine and piperazine derivatives as multi-targeted agents to treat Alzheimer's disease.

Bioorganic and Medicinal Chemistry, , 23 5 , Holliday J. Calculation of substructural analysis weights using a genetic algorithm. Journal of Chemical Information and Modeling, , 55 2 , Kumar J. Chemical composition and biological activities of trans-Himalayan alga Spirogyra porticalis Muell.

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Saxagliptin: A novel antiparkinsonian approach. Neuropharmacology, , 89, Kibble M. Network pharmacology applications to map the unexplored target space and therapeutic potential of natural products. Natural Product Reports, , 32 8 , Ariffin A. PASS-assisted design, synthesis and antioxidant evaluation of new butylated hydroxytoluene derivatives. European Journal of Medicinal Chemistry, , 87, Bioorganic and Medicinal Chemistry Letters, , 24 18 , Synthesis and in vitro antiproliferative evaluation of novel N-alkylated 6-isobutyl- and propyl pyrimidine derivatives.

Bioorganic and Medicinal Chemistry Letters, , 24 13 , Journal of Chemical Information and Modeling, , 54 3 , Schilter B. Establishing the level of safety concern for chemicals in food without the need for toxicity testing. Regulatory Toxicology and Pharmacology, , 68 2 , Singh G. Design, synthesis and PASS assisted evaluation of novel 2-substituted benzimidazole derivatives as potent anthelimintics.

Medicinal Chemistry, , 10 4 , Luzina E. Synthesis and anticancer activity evaluation of 3,4-mono- and bicyclosubstituted N- het aryl trifluoromethyl succinimides. Journal of Fluorine Chemistry, , , Mathew B. Proposed interaction of some novel antidepressant pyrazolines against monoamine oxidase isoforms. Molecular docking studies and PASS assisted in silico approach. Biomedicine and Aging Pathology, , 4 4 , Schmidt F. Predictive in silico off-target profiling in drug discovery. Future Medicinal Chemistry, , 6 3 , Corominas-Faja B. Computer-aided discovery of biological activity spectra for anti-aging and anti-cancer olive oil oleuropeins.

Aging, , 6 9 , Kadir F. PASS-predicted Vitex negundo activity: Antioxidant and antiproliferative properties on human hepatoma cells-an in vitro study. Scholz S. A European perspective on alternatives to animal testing for environmental hazard identification and risk assessment. Regulatory Toxicology and Pharmacology, , 67 3 , Peters J. Polypharmacology - Foe or friend?

Journal of Medicinal Chemistry, , 56 22 , Experimental confirmation of new drug-target interactions predicted by drug profile matching. Journal of Medicinal Chemistry, , 56 21 , Differding E. MedChemComm, , 4 8 Mahajan D. Medicinal Chemistry Research, , 22 5 , Ziegler S. Target identification for small bioactive molecules: Finding the needle in the haystack.

Angewandte Chemie - International Edition, , 52 10 , Ekins S.


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Four disruptive strategies for removing drug discovery bottlenecks. Drug Discovery Today, , 18, Huang C. Systems pharmacology in drug discovery and therapeutic insight for herbal medicines. Briefings in Bioinformatics, , 15 5 , Valerio Jr. Predictive computational toxicology to support drug safety assessment. Methods in Molecular Biology, , , Guha R. A survey of quantitative descriptions of molecular structure. Current Topics in Medicinal Chemistry, , 12 18 , Raghav P. Peptide screening to knockdown Bcl-2's anti-apoptotic activity: Implications in cancer treatment.

International Journal of Biological Macromolecules, , 50 3 , —; doi Al-Rehaily A. Solanopubamine, a rare steroidal alkaloid from Solanum schimperianum : Synthesis of some new alkyl and acyl derivatives, their anticancer and antimicrobial evaluation. Journal of Saudi Chemical Society, , 17 1 , 67—76; doi From in silico target prediction to multi-target drug design: Current databases, methods and applications.

Journal of Proteomics, 74 12 , Nigsch F. Computational methods for early predictive safety assessment from biological and chemical data. Pospieszny T. Synthesis and spectroscopic studies of new bile acid derivatives linked by a 1,2,3-triazole ring. Tetrahedron Letters, 53 3 , Bello C. Anti-cancer activity of 5- O -alkyl 1,4-imino-1,4-dideoxyribitols. Liu P. Di Giorgio C. Food and Chemical Toxicology, 49 11 , Chand B. O'Boyle N.

Open Babel: An open chemical toolbox. Chemistry Cenral, 3 1 , Liaras K. Thiazole-based chalcones as potent antimicrobial agents. Synthesis and biological evaluation. Dhanachandra Singh Kh. Journal of Molecular Graphics and Modelling, 30, Zydek G. Normal and reversed phase thin layer chromatography data in quantitative structure—activity relationship study of compounds with affinity for serotonin 5-HT receptors.

Journal of Chromatography B, 20 , Verbitskiy E. Reactions of 5- het arylethyl-2 1h -pyrazinones with terminal arylacetylenes promoted by microwave radiation. Chemistry of Heterocyclic Compounds, 47 6 , Khurana N. PASS assisted prediction and pharmacological evaluation of novel nicotinic analogs for nootropic activity in mice. Ursu O. Understanding drug-likeness. Wiley Interdiscip. Saidemberg D. Chemometric analysis of Hymenoptera toxins and defensins: A model for predicting the biological activity of novel peptides from venoms and hemolymph.

Peptides, 32 9 , Singh Kh. Basanagouda M. Indian Journal of Pharmaceutical Sciences, 73 1 , Data governance in predictive toxicology: A review. Vasilevsky S. Rapid access to new bioconjugates of betulonic acid via click chemistry. Samwald M. Linked open drug data for pharmaceutical research and development. Willighagen E. Resource description framework technologies in chemistry. Panico A. Heteroaryliminothiazolidinones as inhibitors of cartilage degradation. Bioorganic Chemistry, 39 1 , Ghadimi S. Iran Chem. Bieler M. Chem Inf. Potikha L.

Overcoming the Limitations of Chemical Structure

Synthesis of azepino[1,2-a]benzimidazoles and imidazo[1,2-a]azepines. Hubert L. Ojha P. Further exploring r m 2 metrics for validation of QSPR models. Chemometrics and Intelligent Laboratory Systems , 1 , Substituted-nicotinyl thiourea derivatives bearing pyrimidine moiety: synthesis and biological evaluation. Traditional uses, phytochemistry and pharmacology of Ficus religiosa : A review.

Journal of Ethnopharmacology , 3 , In silico repositioning of approved drugs for rare and neglected diseases. Drug Discovery Today , 16 , Gozalbes R. Pontiki E. Design, synthesis and pharmacobiological evaluation of novel acrylic acid derivatives acting as lipoxygenase and cyclooxygenase-1 inhibitors with antioxidant and anti-inflammatory activities.

European Journal of Medicinal Chemistry , 46 1 , Normal and reversed phase thin layer chromatography data in quantitative structure-activity relationship study of compounds with affinity for serotonin 5-HT receptors. Taboureau O. High Throughput Screen. Tian R.

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Acta Phys. Navarrete-Vazquez G. Mashentseva A. Synthesis and biological activity of the pinostrobin oxime complex compounds with some d-metals. Sapa J. Antiarrhythmic and antioxidant activity of novel pyrrolidinone derivatives with adrenolytic properties. Naunyn-Schmiedebergs Arch. Condensed Isoquinolines. Xie X. Exploiting PubChem for virtual screening. Drug Discov. Agadzhanyan V. Targeted search for a lead compound in a series of cinnamic acid derivatives possessing antiradical activity. Jimenez-Romero C.

Kulakov I. Synthesis and crystal structure of 5-methyl n-anabasinyl -5,6-dihydro-1,3-thiazinone from the alkaloid anabasine. A practical synthesis and spectroscopic study of new potentially biologically active S-lithocholic acid-substituted derivatives of 2-thiouracil. Tetrahedron Lett. Model-Free Drug-Likeness from Fragments. Zhao J. Molecular networks for the study of TCM Pharmacology. Fjodorova N. Quantitative and qualitative models for carcinogenicity prediction for non-congeneric chemicals using CP ANN method for regulatory uses. Bartkowiak G. Phosphorus Sulfur Silicon Relat. Merlot C. Computational toxicology - a tool for early safety evaluation.

Drug Discovery Today , 15 , A practical synthesis and spectroscopic study of new potentially biologically active S -lithocholic acid-substituted derivatives of 2-thiouracil. Tetrahedron Letters , 51 32 , In silico biological activity evaluation of some 3-substitutedhydroxymethyl-2Hpyranones. Journal of Pharmacy Research , 3 10 : Ferdosiyan M. In silico design and selection of anti-fungal AmB-polyene-analog lead molecules by virtual screening method.