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science & technology (79) 79
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carboxylesterase (5) 5
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mathematical analysis (5) 5
microbial sensitivity tests (5) 5
molecular docking simulation (5) 5
molecular sequence data (5) 5
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admet (4) 4
alzheimer’s disease (4) 4
antioxidants (4) 4
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blood-brain barrier (4) 4
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dose-response relationship, drug (4) 4
drugs (4) 4
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enzyme inhibitors - pharmacology (4) 4
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derivatives (3) 3
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excitatory amino acid antagonists - chemistry (3) 3
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1. Full Text Online chemical modeling environment (OCHEM): web platform for data storage, model development and publishing of chemical information
by Sushko, Iurii and Novotarskyi, Sergii and Körner, Robert and Pandey, Anil Kumar and Rupp, Matthias and Teetz, Wolfram and Brandmaier, Stefan and Abdelaziz, Ahmed and Prokopenko, Volodymyr V and Tanchuk, Vsevolod Y and Todeschini, Roberto and Varnek, Alexandre and Marcou, Gilles and Ertl, Peter and Potemkin, Vladimir and Grishina, Maria and Gasteiger, Johann and Schwab, Christof and Baskin, Igor I and Palyulin, Vladimir A and Radchenko, Eugene V and Welsh, William J and Kholodovych, Vladyslav and Chekmarev, Dmitriy and Cherkasov, Artem and Aires-de-Sousa, Joao and Zhang, Qing-You and Bender, Andreas and Nigsch, Florian and Patiny, Luc and Williams, Antony and Tkachenko, Valery and Tetko, Igor V
Journal of computer-aided molecular design, ISSN 0920-654X, 6/2011, Volume 25, Issue 6, pp. 533 - 554
Chemistry | On-line web platform | Physical Chemistry | Data sharing | Estimation of accuracy of predictions | Animal Anatomy / Morphology / Histology | Modeling workflow | Applicability domain | Open access | Computer Applications in Chemistry | Biochemistry & Molecular Biology | Computer Science, Interdisciplinary Applications | Life Sciences & Biomedicine | Technology | Computer Science | Biophysics | Science & Technology | User-Computer Interface | Models, Chemical | Information Management | Internet | Quantitative Structure-Activity Relationship | Databases, Factual | Information Dissemination | Information storage and retrieval | Medical colleges | Automation | Environmental health | Mechanization | Publishing industry | Internet software | Computer storage devices | Molecular structure | Web sites | Information sharing | Chemicals | Index Medicus | Platforms | Databases | Communities | Data search | Data storage | On-line systems | Mathematical models | Online
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2. Full Text New Hybrids of 4-Amino-2,3-polymethylene-quinoline and p-Tolylsulfonamide as Dual Inhibitors of Acetyl- and Butyrylcholinesterase and Potential Multifunctional Agents for Alzheimer’s Disease Treatment
by Makhaeva, Galina F and Kovaleva, Nadezhda V and Boltneva, Natalia P and Lushchekina, Sofya V and Astakhova, Tatiana Yu and Rudakova, Elena V and Proshin, Alexey N and Serkov, Igor V and Radchenko, Eugene V and Palyulin, Vladimir A and Bachurin, Sergey O and Richardson, Rudy J
Molecules (Basel, Switzerland), ISSN 1420-3049, 08/2020, Volume 25, Issue 17, p. 3915
Drugs | Conjugates | Hybrids | Toxicity | Computational neuroscience | Health services | Pathogenesis | Memory | Membrane permeability | Selectivity | Structure-activity relationships | Acetylcholinesterase | Carboxylesterase | Optimization | Molecular docking | Antioxidants | Blood-brain barrier | Neurodegeneration | Intestine | Quinoline | Intestinal absorption | Alzheimer's disease | Tacrine | Neurodegenerative diseases | Medical treatment | Lead compounds | Aliphatic compounds | Inhibitors | β-Amyloid | Enzyme kinetics | Binding sites | Index Medicus | 4-amino-2,3-polymethylene-quinoline | Alzheimer’s disease (AD) | molecular docking | butyrylcholinesterase (BChE) | ADMET | acetylcholinesterase (AChE)
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3. Full Text Discovery of Novel Tankyrase Inhibitors through Molecular Docking-Based Virtual Screening and Molecular Dynamics Simulation Studies
by Berishvili, Vladimir P and Kuimov, Alexander N and Voronkov, Andrew E and Radchenko, Eugene and Kumar, Pradeep and Choonara, Yahya E and Pillay, Viness and Kamal, Ahmed and Palyulin, Vladimir A
Molecules (Basel, Switzerland), ISSN 1420-3049, 07/2020, Volume 25, Issue 14, p. 3171
Biochemistry & Molecular Biology | Physical Sciences | Chemistry | Life Sciences & Biomedicine | Chemistry, Multidisciplinary | Science & Technology | Enzymes | Wnt protein | Toxicity | Cyclin-dependent kinases | Molecular dynamics | Metabolism | Structure-activity relationships | Kinases | Free energy | Optimization | Molecular docking | Anticancer properties | Learning algorithms | Screening | Inhibitors | Perturbation methods | Simulation | Machine learning | Standard deviation | Software | Libraries | Surface area | Binding sites | Index Medicus | free energy perturbation | MM-PBSA | molecular docking | immunochemical assay | molecular dynamics | tankyrase inhibitors
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4. Characterization of a New Positive Allosteric Modulator of AMPA Receptors - PAM-43: Specific Binding of the Ligand and its Ability to Potentiate AMPAR Currents
by Vyunova, Tatiana V and Andreeva, Lioudmila A and Shevchenko, Konstantin and Grigoriev, Vladimir V and Palyulin, Vladimir A and Lavrov, Mstislav and Bondarenko, Ekaterina and Kalashnikova, Elena E and Myasoedov, Nikolay F
Current molecular pharmacology, ISSN 1874-4672, 01/2020, Volume 13, Issue 3, pp. 216 - 223
Pharmacology & Pharmacy | Biochemistry & Molecular Biology | Life Sciences & Biomedicine | Science & Technology
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5. Full Text Bis-γ-carbolines as new potential multitarget agents for Alzheimer’s disease
by Makhaeva, Galina F and Shevtsova, Elena F and Aksinenko, Alexey Y and Kovaleva, Nadezhda V and Boltneva, Natalia P and Lushchekina, Sofya V and Rudakova, Еlena V and Pushkareva, Elena A and Serkova, Tatyana P and Dubova, Lyudmila G and Shevtsov, Pavel N and Sokolov, Vladimir B and Radchenko, Eugene V and Palyulin, Vladimir A and Bachurin, Sergey O and Richardson, Rudy J
Pure and applied chemistry, ISSN 0033-4545, 07/2020, Volume 92, Issue 7, pp. 1057 - 1080
MPT | Mendeleev-21 | butyrylcholinesterase | Alzheimer’s disease | multitarget agents | antioxidants | neuroprotection | acetylcholinesterase | bis-γ-carbolines | calcium retention capacity | pharmacological profile | Conjugates | Lipids | Calcium compounds | Pharmacology | Selectivity | Permeability | Lead compounds | Molecular docking | Optimization | Biological activity | Spacers | Antioxidants | Analogs | Mitochondria | Blood-brain barrier | Triazoles
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6. Full Text Polymer translocation: the first two decades and the recent diversification
by Palyulin, Vladimir V and Ala-Nissila, Tapio and Metzler, Ralf
Soft matter, ISSN 1744-683X, 10/2014, Volume 1, Issue 45, pp. 916 - 937
Physical Sciences | Chemistry | Materials Science | Technology | Materials Science, Multidisciplinary | Physics, Multidisciplinary | Polymer Science | Chemistry, Physical | Physics | Science & Technology | Biological Transport | Electrolytes - metabolism | Cell Membrane - metabolism | Membrane Proteins - metabolism | DNA - metabolism | Porosity | Biopolymers - metabolism | Index Medicus
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7. Full Text Virtual Computational Chemistry Laboratory – Design and Description
by Tetko, Igor V and Gasteiger, Johann and Todeschini, Roberto and Mauri, Andrea and Livingstone, David and Ertl, Peter and Palyulin, Vladimir A and Radchenko, Eugene V and Zefirov, Nikolay S and Makarenko, Alexander S and Tanchuk, Vsevolod Yu and Prokopenko, Volodymyr V
Journal of computer-aided molecular design, ISSN 0920-654X, 06/2005, Volume 19, Issue 6, pp. 453 - 463
Chemistry | Indices Calculation | Physical Chemistry | Model Generation and validation | drug design | On-line Analysis | Physico-chemical Property Predictions | Animal Anatomy / Morphology / Histology | Computer Applications in Chemistry | Indices calculation | Drug design | Physico-chemical property predictions | Model generation and validation | On-line analysis | Biochemistry & Molecular Biology | Computer Science, Interdisciplinary Applications | Life Sciences & Biomedicine | Technology | Computer Science | Biophysics | Science & Technology | Software | Internet | Models, Chemical | Computer Simulation | Drug Design | Studies | Index Medicus
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8. Full Text Machine Learning Classification Models to Improve the Docking‐based Screening: A Case of PI3K‐Tankyrase Inhibitors
by Berishvili, Vladimir P and Voronkov, Andrew E and Radchenko, Eugene V and Palyulin, Vladimir A
Molecular informatics, ISSN 1868-1743, 11/2018, Volume 37, Issue 11, pp. e1800030 - n/a
Docking | drug discovery | virtual screening | machine learning | Computer Science, Interdisciplinary Applications | Life Sciences & Biomedicine | Technology | Computer Science | Pharmacology & Pharmacy | Chemistry, Medicinal | Science & Technology | Mathematical & Computational Biology | Small Molecule Libraries - pharmacology | Molecular Docking Simulation - methods | Humans | Phosphatidylinositol 3-Kinases - chemistry | Tankyrases - chemistry | Drug Discovery - methods | Phosphatidylinositol 3-Kinases - metabolism | Machine Learning | Small Molecule Libraries - chemistry | Protein Kinase Inhibitors - chemistry | Tankyrases - metabolism | Databases, Chemical | Protein Binding | Protein Kinase Inhibitors - pharmacology | Binding Sites | Decoys | Colorectal carcinoma | Artificial neural networks | Selectivity | Drug screening | Drug development | 1-Phosphatidylinositol 3-kinase | Screening | Learning algorithms | Inhibitors | Neural networks | Machine learning | Mathematical models | Quality assessment | Drug discovery | Artificial intelligence | Index Medicus
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