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The application of chemical similarity measures in an unconventional modeling framework c-RASAR along with dimensionality reduction techniques to a representative hepatotoxicity dataset.
- Published in:
- Scientific Reports, 2024, v. 14, n. 1, p. 1, doi. 10.1038/s41598-024-71892-4
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- Publication type:
- Article
Dedicated orthopaedic elective unit: our experience from a district general hospital.
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- Irish Journal of Medical Science, 2023, v. 192, n. 4, p. 1727, doi. 10.1007/s11845-022-03174-9
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- Publication type:
- Article
Effectiveness and safety of clofazimine and pentoxifylline in type 2 lepra reaction: a double-blind, randomized, controlled study.
- Published in:
- International Journal of Dermatology, 2015, v. 54, n. 11, p. 1325, doi. 10.1111/ijd.12793
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- Publication type:
- Article
Acyclovir in pityriasis rosea: An observer-blind, randomized controlled trial of effectiveness, safety and tolerability.
- Published in:
- Indian Dermatology Online Journal, 2015, v. 6, n. 3, p. 181, doi. 10.4103/2229-5178.156389
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- Publication type:
- Article
Unilateral nevoid acanthosis nigricans: Uncommon variant of a common disease.
- Published in:
- 2014
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- Publication type:
- Case Study
Unilateral nevoid acanthosis nigricans: Uncommon variant of a common disease.
- Published in:
- Indian Dermatology Online Journal, 2014, v. 5, n. 1, p. S40, doi. 10.4103/2229-5178.144529
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- Publication type:
- Article
Application of machine learning‐based read‐across structure‐property relationship (RASPR) as a new tool for predictive modelling: Prediction of power conversion efficiency (PCE) for selected classes of organic dyes in dye‐sensitized solar cells (DSSCs)
- Published in:
- Molecular Informatics, 2024, v. 43, n. 4, p. 1, doi. 10.1002/minf.202300210
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- Publication type:
- Article
A machine learning q‐RASPR approach for efficient predictions of the specific surface area of perovskites.
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- Molecular Informatics, 2023, v. 42, n. 4, p. 1, doi. 10.1002/minf.202200261
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- Publication type:
- Article
Chemometric Modelling of Heat Release Capacity, Total Heat Release and Char Formation of Polymers to Assess Their Flammability Characteristics.
- Published in:
- Molecular Informatics, 2022, v. 41, n. 1, p. 1, doi. 10.1002/minf.202000030
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- Publication type:
- Article
Ecotoxicological Modeling, Ranking and Prioritization of Pharmaceuticals Using QSTR and i-QSTTR Approaches: Application of 2D and Fragment Based Descriptors.
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- Molecular Informatics, 2019, v. 38, n. 8/9, p. 1, doi. 10.1002/minf.201800078
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- Publication type:
- Article
Prediction of Milk/Plasma Concentration Ratios of Drugs and Environmental Pollutants Using In Silico Tools: Classification and Regression Based QSARs and Pharmacophore Mapping.
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- Molecular Informatics, 2013, v. 32, n. 8, p. 693, doi. 10.1002/minf.201300018
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- Publication type:
- Article
Prediction of hERG Potassium Channel Blocking Actions Using Combination of Classification and Regression Based Models: A Mixed Descriptors Approach.
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- Molecular Informatics, 2012, v. 31, n. 11/12, p. 879, doi. 10.1002/minf.201200039
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- Publication type:
- Article
Lead Hopping for PfDHODH Inhibitors as Antimalarials Based on Pharmacophore Mapping, Molecular Docking and Comparative Binding Energy Analysis (COMBINE): A Three-Layered Virtual Screening Approach.
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- Molecular Informatics, 2012, v. 31, n. 10, p. 711, doi. 10.1002/minf.201200045
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- Publication type:
- Article
Molecular Shape Analysis of Antioxidant and Squalene Synthase Inhibitory Activities of Aromatic Tetrahydro-1,4-oxazine Derivatives.
- Published in:
- Chemical Biology & Drug Design, 2009, v. 74, n. 5, p. 507, doi. 10.1111/j.1747-0285.2009.00888.x
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- Publication type:
- Article
Quantitative Structure–Activity Relationship Modeling of Antioxidant Activities of Hydroxybenzalacetones Using Quantum Chemical, Physicochemical and Spatial Descriptors.
- Published in:
- Chemical Biology & Drug Design, 2009, v. 73, n. 5, p. 526, doi. 10.1111/j.1747-0285.2009.00801.x
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- Publication type:
- Article
QSAR Studies of CYP2D6 Inhibitor Aryloxypropanolamines Using 2D and 3D Descriptors.
- Published in:
- Chemical Biology & Drug Design, 2009, v. 73, n. 4, p. 442, doi. 10.1111/j.1747-0285.2009.00791.x
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- Publication type:
- Article
Electrochemical investigation of silk G/MoS<sub>2</sub>/PDOT: PSS synthesized using supercritical fluid approach.
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- Journal of Materials Science: Materials in Electronics, 2023, v. 34, n. 27, p. 1, doi. 10.1007/s10854-023-11267-z
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- Publication type:
- Article
Study on the DC supply and charging effect on the growth of carbon nanotubes and their electrochemical properties.
- Published in:
- Journal of Materials Science: Materials in Electronics, 2022, v. 33, n. 25, p. 19937, doi. 10.1007/s10854-022-08813-6
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- Publication type:
- Article
Roy et al. On Two Novel Parameters for Validation of Predictive QSAR Models. Molecules, 2009, 14, 1660-1701.
- Published in:
- 2010
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- Publication type:
- Correction notice
On Two Novel Parameters for Validation of Predictive QSAR Models.
- Published in:
- Molecules, 2009, v. 14, n. 5, p. 1660, doi. 10.3390/molecules14051660
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- Publication type:
- Article
In silico development, validation and comparison of predictive QSAR models for lipid peroxidation inhibitory activity of cinnamic acid and caffeic acid derivatives using multiple chemometric and cheminformatics tools.
- Published in:
- Journal of Molecular Modeling, 2012, v. 18, n. 8, p. 3951, doi. 10.1007/s00894-012-1392-5
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- Publication type:
- Article
Development of multiple QSAR models for consensus predictions and unified mechanistic interpretations of the free-radical scavenging activities of chromone derivatives.
- Published in:
- Journal of Molecular Modeling, 2012, v. 18, n. 5, p. 1819, doi. 10.1007/s00894-011-1198-x
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- Publication type:
- Article
Docking and 3D-QSAR studies of diverse classes of human aromatase (CYP19) inhibitors.
- Published in:
- Journal of Molecular Modeling, 2010, v. 16, n. 10, p. 1597, doi. 10.1007/s00894-010-0667-y
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- Publication type:
- Article
Pharmacophore mapping of arylamino-substituted benzo[b]thiophenes as free radical scavengers.
- Published in:
- Journal of Molecular Modeling, 2010, v. 16, n. 10, p. 1585, doi. 10.1007/s00894-010-0661-4
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- Publication type:
- Article
Docking and 3D-QSAR studies of acetohydroxy acid synthase inhibitor sulfonylurea derivatives.
- Published in:
- Journal of Molecular Modeling, 2010, v. 16, n. 5, p. 951, doi. 10.1007/s00894-009-0596-9
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- Publication type:
- Article
Docking and 3D QSAR studies of protoporphyrinogen oxidase inhibitor 3H-pyrazolo[3,4-d][1,2,3]triazin-4-one derivatives.
- Published in:
- Journal of Molecular Modeling, 2010, v. 16, n. 1, p. 137, doi. 10.1007/s00894-009-0528-8
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- Publication type:
- Article
Combination chemotherapy versus temozolomide for patients with methylated MGMT (m-MGMT) glioblastoma: results of computational biological modeling to predict the magnitude of treatment benefit.
- Published in:
- Journal of Neuro-Oncology, 2021, v. 153, n. 3, p. 393, doi. 10.1007/s11060-021-03780-0
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- Publication type:
- Article
Qualitative model optimization of almond (Terminalia catappa) oil using soxhlet extraction in type-2 fuzzy environment.
- Published in:
- Soft Computing - A Fusion of Foundations, Methodologies & Applications, 2020, v. 24, n. 1, p. 41, doi. 10.1007/s00500-019-04158-1
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- Publication type:
- Article
Predictive QSPR modeling of the acidic dissociation constant (pK<sub>a</sub>) of phenols in different solvents.
- Published in:
- Journal of Physical Organic Chemistry, 2009, v. 22, n. 3, p. 186, doi. 10.1002/poc.1447
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- Publication type:
- Article
Treatment of Three-and Four-Part Proximal Humerus Fractures by MultiLoc Nailing Technique- A Prospective Study.
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- Journal of Clinical & Diagnostic Research, 2017, v. 11, n. 11, p. 9, doi. 10.7860/JCDR/2017/30973.10875
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- Publication type:
- Article
Functional Results of Communited Intra-articular Distal Humerus Fractures Treated with Bicolumnar Plating.
- Published in:
- Journal of Clinical & Diagnostic Research, 2017, v. 11, n. 4, p. 1, doi. 10.7860/JCDR/2017/20777.9666
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- Publication type:
- Article
Iatrogenic Pseudo-aneurysm of Profunda Femoris Artery Following Fixation of Intertrochanteric Femur Fracture - A Case Report and Review of Literature.
- Published in:
- 2016
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- Publication type:
- Case Study
A Palindromic Repeat Sequence Adopts a Stable Fold Back Structure under Supercoiling.
- Published in:
- Journal of Biochemistry, 2006, v. 139, n. 1, p. 35, doi. 10.1093/jb/mvj009
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- Publication type:
- Article
Predictive QSAR modelling of algal toxicity of ionic liquids and its interspecies correlation with Daphnia toxicity.
- Published in:
- Environmental Science & Pollution Research, 2015, v. 22, n. 9, p. 6634, doi. 10.1007/s11356-014-3845-0
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- Publication type:
- Article
Modeling bioconcentration factor (BCF) using mechanistically interpretable descriptors computed from open source tool 'PaDEL-Descriptor'.
- Published in:
- Environmental Science & Pollution Research, 2014, v. 21, n. 4, p. 2955, doi. 10.1007/s11356-013-2247-z
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- Publication type:
- Article
First report of q-RASAR modeling toward an approach of easy interpretability and efficient transferability.
- Published in:
- Molecular Diversity, 2022, v. 26, n. 5, p. 2847, doi. 10.1007/s11030-022-10478-6
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- Publication type:
- Article
Special issue of molecular diversity on "AI and ML for small molecule drug discovery in the big data era".
- Published in:
- 2021
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- Publication type:
- Editorial
Therapeutics for COVID-19: from computation to practices—where we are, where we are heading to.
- Published in:
- Molecular Diversity, 2021, v. 25, n. 1, p. 625, doi. 10.1007/s11030-020-10134-x
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- Publication type:
- Article
Molecular diversity: at a crossroads.
- Published in:
- Molecular Diversity, 2018, v. 22, n. 3, p. 543, doi. 10.1007/s11030-018-9858-8
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- Publication type:
- Article
Advances in QSPR/QSTR models of ionic liquids for the design of greener solvents of the future.
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- Molecular Diversity, 2013, v. 17, n. 1, p. 151, doi. 10.1007/s11030-012-9413-y
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- Publication type:
- Article
Topological descriptors in drug design and modeling studies.
- Published in:
- 2004
- By:
- Publication type:
- Editorial
Prediction reliability of QSAR models: an overview of various validation tools.
- Published in:
- Archives of Toxicology, 2022, v. 96, n. 5, p. 1279, doi. 10.1007/s00204-022-03252-y
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- Publication type:
- Article
Molecular docking and QSAR studies of aromatase inhibitor androstenedione derivatives.
- Published in:
- Journal of Pharmacy & Pharmacology, 2010, v. 62, n. 12, p. 1717, doi. 10.1111/j.2042-7158.2010.01154.x
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- Publication type:
- Article
Development of predictive QSAR models for Vibrio fischeri toxicity of ionic liquids and their true external and experimental validation tests.
- Published in:
- Toxicology Research, 2016, v. 5, n. 5, p. 1388, doi. 10.1039/c6tx00180g
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- Publication type:
- Article
Dodecamer d-AGATCTAGATCT and a Homologous Hairpin form Triplex in the Presence of Peptide REWER
- Published in:
- PLoS ONE, 2013, v. 8, n. 5, p. 1, doi. 10.1371/journal.pone.0065010
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- Publication type:
- Article
Some case studies on application of ' r<sub> m</sub><sup>2</sup>' metrics for judging quality of quantitative structure-activity relationship predictions: Emphasis on scaling of response data.
- Published in:
- Journal of Computational Chemistry, 2013, v. 34, n. 12, p. 1071, doi. 10.1002/jcc.23231
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- Publication type:
- Article
QSTR with Extended Topochemical Atom Indices. 10. Modeling of Toxicity of Organic Chemicals to Humans Using Different Chemometric Tools.
- Published in:
- Chemical Biology & Drug Design, 2008, v. 72, n. 5, p. 383, doi. 10.1111/j.1747-0285.2008.00712.x
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- Publication type:
- Article
Comparative QSAR Studies of CYP1A2 Inhibitor Flavonoids Using 2D and 3D Descriptors.
- Published in:
- Chemical Biology & Drug Design, 2008, v. 72, n. 5, p. 370, doi. 10.1111/j.1747-0285.2008.00717.x
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- Publication type:
- Article
Exploring QSARs for Binding Affinity of Azoles with CYP2B and CYP3A Enzymes Using GFA and G/PLS Techniques.
- Published in:
- Chemical Biology & Drug Design, 2008, v. 71, n. 5, p. 464, doi. 10.1111/j.1747-0285.2008.00658.x
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- Publication type:
- Article
QSPR Modeling of Odor Threshold of Aliphatic Alcohols Using Extended Topochemical Atom (ETA) Indices.
- Published in:
- Croatica Chemica Acta, 2014, v. 87, n. 1, p. 29, doi. 10.5562/cca2284
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- Publication type:
- Article