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Journal of Computer-Aided Molecular Design, ISSN 0920-654X, 11/2019, Volume 33, Issue 11, pp. 997 - 1008
Journal Article
JOURNAL OF CHEMICAL INFORMATION AND MODELING, ISSN 1549-9596, 11/2019, Volume 59, Issue 11, pp. 4750 - 4763
Applications of computational methods to predict binding affinities for protein/drug complexes are routinely used in structure-based drug discovery.... 
CHEMISTRY, MEDICINAL | SMALL MOLECULES | AB-INITIO | COMPUTER SCIENCE, INFORMATION SYSTEMS | PARTIAL EQUALIZATION | SIMULATION | CHEMISTRY, MULTIDISCIPLINARY | HYPERCONJUGATION | COMPUTER SCIENCE, INTERDISCIPLINARY APPLICATIONS | PARAMETERIZATION | ORBITAL ELECTRONEGATIVITY | DYNAMICS | FORCE-FIELD | DECOMPOSITION ANALYSIS
Journal Article
JOURNAL OF CHEMICAL INFORMATION AND MODELING, ISSN 1549-9596, 11/2019, Volume 59, Issue 11, pp. 4764 - 4777
Biaryl molecules are ubiquitous pharmacophores found in natural products and pharmaceuticals. In spite of this, existing molecular mechanics force fields are... 
CHEMISTRY, MEDICINAL | PERFORMANCE | HYPERCONJUGATIVE STABILIZATION | ENERGETICS | COMPUTER SCIENCE, INFORMATION SYSTEMS | CHEMISTRY, MULTIDISCIPLINARY | DYNAMICS SIMULATIONS | CONFORMATIONAL ENERGY | COMPUTER SCIENCE, INTERDISCIPLINARY APPLICATIONS | PARAMETERIZATION | MODELS | FORCE-FIELD | GENERATION | PROTEINS
Journal Article
Journal of Chemical Information and Modeling, ISSN 1549-9596, 01/2018, Volume 58, Issue 1, pp. 194 - 205
Journal Article
Molecular Informatics, ISSN 1868-1743, 03/2018, Volume 37, Issue 3, pp. 1700080 - n/a
Journal Article
Journal of Chemical Information and Modeling, ISSN 1549-9596, 01/2018, Volume 58, Issue 1, p. 194
We previously implemented a well-known qualitative chemical principle into an accurate quantitative model computing relative potential energies of conformers.... 
Molecules | Organic chemistry | Carbohydrates | Chemists | Atoms & subatomic particles | Chemical bonds | Organic chemicals | Electronegativity | Basicity
Journal Article
ACS Combinatorial Science, ISSN 2156-8952, 02/2018, Volume 20, Issue 2, pp. 75 - 81
We recently generalized the formerly alignment-dependent multivariate image analysis applied to quantitative structure–activity relationships (MIA-QSAR) method... 
aromatase inhibitory activity | multivariate image analysis | QSAR | discrete Fourier transform | BREAST-CANCER | DESIGN | CHEMISTRY, MEDICINAL | DRUG DISCOVERY | CHEMISTRY, APPLIED | CHEMISTRY, MULTIDISCIPLINARY | Index Medicus
Journal Article
RSC Advances, ISSN 2046-2069, 05/2016, Volume 6, Issue 55, pp. 4964 - 49612
A major challenge faced with the MIA-QSAR (Multivariate Image Analysis applied to Quantitative Structure-Activity Relationships) technique in molecular... 
MODELS | VARIABLE SELECTION | DERIVATIVES | BINDING | CHEMISTRY, MULTIDISCIPLINARY | BIOLOGICAL-ACTIVITY | Viewing | Electronics | Mathematical models | Derivatives | Biological | Sweeteners | Fatty acids | Antiinfectives and antibacterials
Journal Article
Ecotoxicology and Environmental Safety, ISSN 0147-6513, 01/2017, Volume 135, pp. 130 - 136
Journal Article
RSC Advances, 01/2015, Volume 5, Issue 1, pp. 7547 - 7553
Herbicides with high soil sorption profiles constitute important organic pollutants leading to detrimental environmental effects, particularly due to prolonged... 
Sorption | Herbicides | Molecular structure | Mathematical models | Soil pollution | Atomic structure | Ethers | Carbon
Journal Article
Environmental Toxicology and Pharmacology, ISSN 1382-6689, 12/2017, Volume 56, p. 314
Several descriptors from atom weighted vectors are used in the prediction of aquatic toxicity of set of organic compounds of 392 benzene derivatives to the... 
Protozoa | Toxicity | Hydrocarbons | Performance prediction | Atomic properties | Regression analysis | Derivatives | Genetic algorithms | Benzene | Mathematical models | Organic chemicals | Atomic structure | Organic compounds | Information theory
Journal Article
International Journal of Molecular Sciences, ISSN 1422-0067, 06/2016, Volume 17, Issue 6, pp. 881 - 881
A quantitative structure-activity relationship (QSAR) study of the 2,2-diphenyl-l-picrylhydrazyl (DPPH times ) radical scavenging ability of 1373 chemical... 
Journal Article
Journal of chemical information and modeling, 08/2019
Biaryl molecules are one of the most ubiquitous pharmacophores found in natural products and pharmaceuticals. In spite of this, existing molecular mechanics... 
Journal Article
Bulletin of the Chemical Society of Japan, ISSN 0009-2673, 01/2015, Volume 88, Issue 1, p. 97
  The underlying structural and physicochemical interpretation of the recently defined information indices (denominated as GT-STAF indices) is examined, with... 
Journal Article
Journal of the Mexican Chemical Society, ISSN 1870-249X, 01/2013, Volume 57, Issue 1, pp. 61 - 68
The recently introduced, non-stochastic and stochastic quadratic indices (Marrero-Ponce et al. J. Comp. Aided Mol. Des. 2006, 20, 685-701) were applied to... 
QSPR/QSAR Model | Stochastic Matrix | Non-Stochastic and Stochastic Bond-Based Quadratic Indices | 2-furylethylene | Edge-Adjacency Matrix | TOMOCOMD-CARDD Software
Journal Article
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