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Structure-reactivity modeling using mixture-based representation of chemical reactions.
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- Journal of Computer-Aided Molecular Design, 2017, v. 31, n. 9, p. 829, doi. 10.1007/s10822-017-0044-3
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Exploring sets of molecules from patents and relationships to other active compounds in chemical space networks.
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- Journal of Computer-Aided Molecular Design, 2017, v. 31, n. 9, p. 779, doi. 10.1007/s10822-017-0061-2
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- Article
Development of a pharmacophore for cruzain using oxadiazoles as virtual molecular probes: quantitative structure-activity relationship studies.
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- Journal of Computer-Aided Molecular Design, 2017, v. 31, n. 9, p. 801, doi. 10.1007/s10822-017-0039-0
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Improved pose and affinity predictions using different protocols tailored on the basis of data availability.
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- Journal of Computer-Aided Molecular Design, 2016, v. 30, n. 9, p. 817, doi. 10.1007/s10822-016-9982-4
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- Article
Docking-undocking combination applied to the D3R Grand Challenge 2015.
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- Journal of Computer-Aided Molecular Design, 2016, v. 30, n. 9, p. 805, doi. 10.1007/s10822-016-9979-z
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- Article
Modeling ligand recognition at the P2Y receptor in light of X-ray structural information.
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- Journal of Computer-Aided Molecular Design, 2015, v. 29, n. 8, p. 737, doi. 10.1007/s10822-015-9858-z
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- Article
Structure-activity relationships of thiostrepton derivatives: implications for rational drug design.
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- Journal of Computer-Aided Molecular Design, 2014, v. 28, n. 12, p. 1205, doi. 10.1007/s10822-014-9797-0
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- Article
Impact of distance-based metric learning on classification and visualization model performance and structure-activity landscapes.
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- Journal of Computer-Aided Molecular Design, 2014, v. 28, n. 2, p. 61, doi. 10.1007/s10822-014-9719-1
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- Article
Identification of common inhibitors of wild-type and T315I mutant of BCR-ABL through the parallel structure-based virtual screening.
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- Journal of Computer-Aided Molecular Design, 2012, v. 26, n. 8, p. 983, doi. 10.1007/s10822-012-9593-7
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- Article
QM/MM based 3D QSAR models for potent B-Raf inhibitors.
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- Journal of Computer-Aided Molecular Design, 2010, v. 24, n. 5, p. 385, doi. 10.1007/s10822-010-9337-5
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- Article
Quantitative Series Enrichment Analysis (QSEA): a novel procedure for 3D-QSAR analysis.
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- Journal of Computer-Aided Molecular Design, 2008, v. 22, n. 8, p. 541, doi. 10.1007/s10822-008-9195-6
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- Article
QSAR: dead or alive?
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- Journal of Computer-Aided Molecular Design, 2008, v. 22, n. 2, p. 81, doi. 10.1007/s10822-007-9162-7
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- Article
Three-dimensional quantitative structure-activity relationship (3D QSAR) and pharmacophore elucidation of tetrahydropyran derivatives as serotonin and norepinephrine transporter inhibitors.
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- Journal of Computer-Aided Molecular Design, 2008, v. 22, n. 1, p. 1, doi. 10.1007/s10822-007-9146-7
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- Article
Virtual screening: Different routes to the same answer.
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- Nature Reviews Drug Discovery, 2003, v. 2, n. 12, p. 947, doi. 10.1038/nrd1260
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- Article
新型帕唑帕尼衍生物的合成与活性初步研究.
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- Journal of Central China Normal University, 2017, v. 51, n. 6, p. 782, doi. 10.19603/j.cnki.1000-1190.2017.06.010
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2-Methoxyestradiol and its analogs. Synthesis and structure-antiproliferative activity relationship.
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- Russian Journal of Organic Chemistry, 2015, v. 51, n. 9, p. 1207, doi. 10.1134/S1070428015090018
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Synthesis and antimicrobial evaluation of 2-hydroxynaphthalene-1,4-dione and 4 H-chromene conjugates.
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- Research on Chemical Intermediates, 2016, v. 42, n. 10, p. 7285, doi. 10.1007/s11164-016-2536-5
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Design, synthesis, and evaluation of methoxylated resveratrol derivatives as potential antitumor agents.
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- Research on Chemical Intermediates, 2015, v. 41, n. 5, p. 2725, doi. 10.1007/s11164-013-1382-y
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- Article
Probing the chemical-biological relationship space with the Drug Target Explorer.
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- Journal of Cheminformatics, 2018, v. 10, n. 1, p. 1, doi. 10.1186/s13321-018-0297-4
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- Article
Generation of artificial neural networks models in anticancer study.
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- Neural Computing & Applications, 2013, v. 23, n. 3/4, p. 577, doi. 10.1007/s00521-013-1404-0
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Design, synthesis and structure-activity relationship study of wollamide B; a new potential anti TB agent.
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- PLoS ONE, 2017, v. 12, n. 4, p. 1, doi. 10.1371/journal.pone.0176088
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The Creation and Statistical Evaluation of a Deterministic Model of the Human Bronchial Tree from HRCT Images.
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- PLoS ONE, 2016, v. 11, n. 12, p. 1, doi. 10.1371/journal.pone.0168026
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- Article
A Novel Diphenylthiosemicarbazide Is a Potential Insulin Secretagogue for Anti-Diabetic Agen.
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- PLoS ONE, 2016, v. 11, n. 10, p. 1, doi. 10.1371/journal.pone.0164785
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- Article
Development of a Novel Quantitative Structure-Activity Relationship Model to Accurately Predict Pulmonary Absorption and Replace Routine Use of the Isolated Perfused Respiring Rat Lung Model.
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- Pharmaceutical Research, 2016, v. 33, n. 11, p. 2604, doi. 10.1007/s11095-016-1983-4
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- Article
Comprehensive Characterization of Relationship Between Higher-Order Structure and FcRn Binding Affinity of Stress-Exposed Monoclonal Antibodies.
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- Pharmaceutical Research, 2016, v. 33, n. 4, p. 994, doi. 10.1007/s11095-015-1845-5
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Biosimilarity Versus Manufacturing Change: Two Distinct Concepts.
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- Pharmaceutical Research, 2016, v. 33, n. 2, p. 261, doi. 10.1007/s11095-015-1790-3
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- Article
Investigation of the Immunogenicity of Different Types of Aggregates of a Murine Monoclonal Antibody in Mice.
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- Pharmaceutical Research, 2015, v. 32, n. 2, p. 430, doi. 10.1007/s11095-014-1472-6
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- Article
The Effect of Polymeric Excipients on the Physical Properties and Performance of Amorphous Dispersions: Part I, Free Volume and Glass Transition.
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- Pharmaceutical Research, 2015, v. 32, n. 2, p. 500, doi. 10.1007/s11095-014-1478-0
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- Article
Interaction Studies Between Indomethacin Nanocrystals and PEO/PPO Copolymer Stabilizers.
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- Pharmaceutical Research, 2015, v. 32, n. 2, p. 628, doi. 10.1007/s11095-014-1491-3
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- Article
Insight into Polycation Chain Length Affecting Transfection Efficiency by O-Methyl-Free N,N,N-Trimethyl Chitosans as Gene Carriers.
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- Pharmaceutical Research, 2014, v. 31, n. 4, p. 895, doi. 10.1007/s11095-013-1211-4
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- Article
Critical Evaluation of Human Oral Bioavailability for Pharmaceutical Drugs by Using Various Cheminformatics Approaches.
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- Pharmaceutical Research, 2014, v. 31, n. 4, p. 1002, doi. 10.1007/s11095-013-1222-1
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- Article
Efficiency of Fatty Acids as Chemical Penetration Enhancers: Mechanisms and Structure Enhancement Relationship.
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- Pharmaceutical Research, 2010, v. 27, n. 1, p. 115, doi. 10.1007/s11095-009-9985-0
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- Article
N<sup>1</sup>,N<sup>12</sup>-Diacyl Spermines: SAR Studies on Non-viral Lipopolyamine Vectors for Plasmid DNA and siRNA Formulation.
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- Pharmaceutical Research, 2010, v. 27, n. 1, p. 17, doi. 10.1007/s11095-008-9764-3
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- Article
Design and Synthesis of N <sup>4</sup>, N <sup>9</sup>-Disubstituted Spermines for Non-viral siRNA Delivery – Structure-Activity Relationship Studies of siFection Efficiency Versus Toxicity.
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- Pharmaceutical Research, 2009, v. 26, n. 2, p. 286
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- Article
A-Ring-Modified 2-Hydroxyethylidene Previtamin D<sub>3</sub> Analogues: Synthesis and Biological Evaluation.
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- European Journal of Organic Chemistry, 2017, v. 2017, n. 3, p. 504, doi. 10.1002/ejoc.201601263
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- Article
Discovery of a Potent Allosteric Kinase Modulator by Combining Computational and Synthetic Methods.
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- Angewandte Chemie International Edition, 2015, v. 54, n. 47, p. 13933, doi. 10.1002/anie.201506310
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Integrating regression and classification-based QSARs with molecular docking analyses to explore the structure-antiaromatase activity relationships of letrozole-based analogs.
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- Canadian Journal of Chemistry, 2017, v. 95, n. 12, p. 1285, doi. 10.1139/cjc-2017-0419
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- Article
Nano-QSAR models for predicting cytotoxicity of metal oxide nanoparticles (MONPs) to E. coli.
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- Canadian Journal of Chemistry, 2017, v. 95, n. 8, p. 863, doi. 10.1139/cjc-2017-0172
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- Article
Molecular Mechanisms Underlying Anti-Inflammatory Actions of 6-(Methylsulfinyl)hexyl Isothiocyanate Derived from Wasabi (Wasabia japonica).
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- Advances in Pharmacological Sciences, 2012, v. 2012, p. 1, doi. 10.1155/2012/614046
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- Article
Structural Requirements for some 3-amino-Nsubstituted- 4-(substituted phenyl) Butanamides as Dipeptidyl Peptidase-IV Inhibitors Using 3D-QSAR and Molecular Docking Approaches.
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- Indian Journal of Pharmaceutical Sciences, 2017, v. 79, n. 6, p. 974, doi. 10.4172/pharmaceutical-sciences.1000315
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CoMFA, CoMSIA, HQSAR and Molecular Docking Analysis of Ionone-based Chalcone Derivatives as Antiprostate Cancer Activity.
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- Indian Journal of Pharmaceutical Sciences, 2016, v. 78, n. 1, p. 54, doi. 10.4103/0250-474X.180251
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- Article
Alanine-Scanning Mutagenesis of α-Conotoxin GI Reveals the Residues Crucial for Activity at the Muscle Acetylcholine Receptor.
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- Marine Drugs, 2018, v. 16, n. 12, p. 507, doi. 10.3390/md16120507
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A Structure- and Ligand-Based Virtual Screening of a Database of "Small" Marine Natural Products for the Identification of "Blue" Sigma-2 Receptor Ligands.
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- Marine Drugs, 2018, v. 16, n. 10, p. 384, doi. 10.3390/md16100384
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Seco-Tetracenomycins from the Marine-Derived Actinomycete Saccharothrix sp. 10-10.
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- Marine Drugs, 2018, v. 16, n. 10, p. 345, doi. 10.3390/md16100345
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Sea Cucumber Glycosides: Chemical Structures, Producing Species and Important Biological Properties.
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- Marine Drugs, 2017, v. 15, n. 10, p. 317, doi. 10.3390/md15100317
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- Article
Anti-Inflammatory Activity and Structure-Activity Relationships of Brominated Indoles from a Marine Mollusc.
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- Marine Drugs, 2017, v. 15, n. 5, p. 133, doi. 10.3390/md15050133
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The Structure-Activity Relationship between Marine Algae Polysaccharides and Anti-Complement Activity.
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- Marine Drugs, 2016, v. 14, n. 1, p. 3, doi. 10.3390/md14010003
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- Article
Synthesis of the Oligosaccharides Related to Branching Sites of Fucosylated Chondroitin Sulfates from Sea Cucumbers.
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- Marine Drugs, 2015, v. 13, n. 2, p. 770, doi. 10.3390/md13020770
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Conformational Analysis of the Oligosaccharides Related to Side Chains of Holothurian Fucosylated Chondroitin Sulfates.
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- Marine Drugs, 2015, v. 13, n. 2, p. 936, doi. 10.3390/md13020936
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Design, Synthesis and Biological Evaluation of Novel Bromophenol Derivatives Incorporating Indolin-2-One Moiety as Potential Anticancer Agents.
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- Marine Drugs, 2015, v. 13, n. 2, p. 806, doi. 10.3390/md13020806
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- Article